dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide

C62H87ClCs2FN18NaO15 — CID 159122861

IUPACdicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cn(CC2CC2)nc1OC.CCOC(=O)c1cn[nH]c1OC.COc1nn(CC2CC2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.COc1nn(CC2CC2)cc1C(=O)O.ClCC1CC1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].[Na+].[OH-]
InChIInChI=1S/C19H23N7O2.C11H16N2O3.C10H13N5.C9H12N2O3.C7H10N2O3.C4H7Cl.CH3F.CH2O3.2Cs.Na.H2O.H/c1-12(2)26-11-20-23-17(26)15-5-4-6-16(21-15)22-18(27)14-10-25(9-13-7-8-13)24-19(14)28-3;1-3-16-11(14)9-7-13(6-8-4-5-8)12-10(9)15-2;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-14-8-7(9(12)13)5-11(10-8)4-6-2-3-6;1-3-12-7(10)5-4-8-9-6(5)11-2;5-3-4-1-2-4;1-2;2-1-4-3;;;;;/h4-6,10-13H,7-9H2,1-3H3,(H,21,22,27);7-8H,3-6H2,1-2H3;3-7H,1-2H3,(H2,11,13);5-6H,2-4H2,1H3,(H,12,13);4H,3H2,1-2H3,(H,8,9);4H,1-3H2;1H3;1,3H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2/i;;;;;;1D;;;;;;
InChIKeyJQDREKDOJYSEDY-KJPPYSQNSA-L
MW1668.75 g/mol
LogP-1.03
Rot. Bonds23

About dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide

dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide (PubChem CID 159122861) has the molecular formula C62H87ClCs2FN18NaO15 and a molecular weight of 1668.75 g/mol. Its IUPAC name is dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide.

Molecular Properties

Compound Namedicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide
PubChem CID159122861
Molecular FormulaC62H87ClCs2FN18NaO15
Molecular Weight1668.75 g/mol
Exact Mass1667.43
IUPAC Namedicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cn(CC2CC2)nc1OC.CCOC(=O)c1cn[nH]c1OC.COc1nn(CC2CC2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.COc1nn(CC2CC2)cc1C(=O)O.ClCC1CC1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].[Na+].[OH-]
InChIInChI=1S/C19H23N7O2.C11H16N2O3.C10H13N5.C9H12N2O3.C7H10N2O3.C4H7Cl.CH3F.CH2O3.2Cs.Na.H2O.H/c1-12(2)26-11-20-23-17(26)15-5-4-6-16(21-15)22-18(27)14-10-25(9-13-7-8-13)24-19(14)28-3;1-3-16-11(14)9-7-13(6-8-4-5-8)12-10(9)15-2;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-14-8-7(9(12)13)5-11(10-8)4-6-2-3-6;1-3-12-7(10)5-4-8-9-6(5)11-2;5-3-4-1-2-4;1-2;2-1-4-3;;;;;/h4-6,10-13H,7-9H2,1-3H3,(H,21,22,27);7-8H,3-6H2,1-2H3;3-7H,1-2H3,(H2,11,13);5-6H,2-4H2,1H3,(H,12,13);4H,3H2,1-2H3,(H,8,9);4H,1-3H2;1H3;1,3H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2/i;;;;;;1D;;;;;;
InChIKeyJQDREKDOJYSEDY-KJPPYSQNSA-L
XLogP-1.03
TPSA430.64 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001668.75
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
The IUPAC name of dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide (CID 159122861) is dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide.
What is the SMILES notation for dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
The canonical SMILES for dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide is CC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cn(CC2CC2)nc1OC.CCOC(=O)c1cn[nH]c1OC.COc1nn(CC2CC2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.COc1nn(CC2CC2)cc1C(=O)O.ClCC1CC1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].[Na+].[OH-].
What is the InChIKey of dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
The InChIKey is JQDREKDOJYSEDY-KJPPYSQNSA-L. The full InChI is InChI=1S/C19H23N7O2.C11H16N2O3.C10H13N5.C9H12N2O3.C7H10N2O3.C4H7Cl.CH3F.CH2O3.2Cs.Na.H2O.H/c1-12(2)26-11-20-23-17(26)15-5-4-6-16(21-15)22-18(27)14-10-25(9-13-7-8-13)24-19(14)28-3;1-3-16-11(14)9-7-13(6-8-4-5-8)12-10(9)15-2;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-14-8-7(9(12)13)5-11(10-8)4-6-2-3-6;1-3-12-7(10)5-4-8-9-6(5)11-2;5-3-4-1-2-4;1-2;2-1-4-3;;;;;/h4-6,10-13H,7-9H2,1-3H3,(H,21,22,27);7-8H,3-6H2,1-2H3;3-7H,1-2H3,(H2,11,13);5-6H,2-4H2,1H3,(H,12,13);4H,3H2,1-2H3,(H,8,9);4H,1-3H2;1H3;1,3H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2/i;;;;;;1D;;;;;;.
What are the key properties of dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide has a molecular weight of 1668.75 g/mol, XLogP of -1.03, 23 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;sodium;chloromethylcyclopropane;1-(cyclopropylmethyl)-3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylic acid;deuterio(fluoro)methane;ethyl 1-(cyclopropylmethyl)-3-methoxypyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;hydride;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide is sourced from PubChem (CID 159122861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).