dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid

C68H79ClCs2N18O16 — CID 161366595

IUPACdicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid
SMILESCC(=O)CCl.CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(CC(C)=O)c1.CCOC(=O)c1cnn(Cc2ccc3c(n2)NCCC3)c1.CCOC(=O)c1cnn(Cc2ccc3cccnc3n2)c1.Nc1ncccc1C=O.O=C(O)c1cnn(Cc2ccc3c(n2)NCCC3)c1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C15H18N4O2.C15H14N4O2.C13H14N4O2.C9H12N2O3.C6H8N2O2.C6H6N2O.C3H5ClO.CH2O3.2Cs.H/c2*1-2-21-15(20)12-8-17-19(9-12)10-13-6-5-11-4-3-7-16-14(11)18-13;18-13(19)10-6-15-17(7-10)8-11-4-3-9-2-1-5-14-12(9)16-11;1-3-14-9(13)8-4-10-11(6-8)5-7(2)12;1-2-10-6(9)5-3-7-8-4-5;7-6-5(4-9)2-1-3-8-6;1-3(5)2-4;2-1-4-3;;;/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,18);3-9H,2,10H2,1H3;3-4,6-7H,1-2,5,8H2,(H,14,16)(H,18,19);4,6H,3,5H2,1-2H3;3-4H,2H2,1H3,(H,7,8);1-4H,(H2,7,8);2H2,1H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyFKKLTNDMQJIZRX-UHFFFAOYSA-M
MW1705.75 g/mol
LogP0.38
Rot. Bonds20

About dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid

dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 161366595) has the molecular formula C68H79ClCs2N18O16 and a molecular weight of 1705.75 g/mol. Its IUPAC name is dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Namedicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID161366595
Molecular FormulaC68H79ClCs2N18O16
Molecular Weight1705.75 g/mol
Exact Mass1704.37
IUPAC Namedicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid
SMILESCC(=O)CCl.CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(CC(C)=O)c1.CCOC(=O)c1cnn(Cc2ccc3c(n2)NCCC3)c1.CCOC(=O)c1cnn(Cc2ccc3cccnc3n2)c1.Nc1ncccc1C=O.O=C(O)c1cnn(Cc2ccc3c(n2)NCCC3)c1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C15H18N4O2.C15H14N4O2.C13H14N4O2.C9H12N2O3.C6H8N2O2.C6H6N2O.C3H5ClO.CH2O3.2Cs.H/c2*1-2-21-15(20)12-8-17-19(9-12)10-13-6-5-11-4-3-7-16-14(11)18-13;18-13(19)10-6-15-17(7-10)8-11-4-3-9-2-1-5-14-12(9)16-11;1-3-14-9(13)8-4-10-11(6-8)5-7(2)12;1-2-10-6(9)5-3-7-8-4-5;7-6-5(4-9)2-1-3-8-6;1-3(5)2-4;2-1-4-3;;;/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,18);3-9H,2,10H2,1H3;3-4,6-7H,1-2,5,8H2,(H,14,16)(H,18,19);4,6H,3,5H2,1-2H3;3-4H,2H2,1H3,(H,7,8);1-4H,(H2,7,8);2H2,1H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyFKKLTNDMQJIZRX-UHFFFAOYSA-M
XLogP0.38
TPSA457.56 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001705.75
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid (CID 161366595) is dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid is CC(=O)CCl.CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(CC(C)=O)c1.CCOC(=O)c1cnn(Cc2ccc3c(n2)NCCC3)c1.CCOC(=O)c1cnn(Cc2ccc3cccnc3n2)c1.Nc1ncccc1C=O.O=C(O)c1cnn(Cc2ccc3c(n2)NCCC3)c1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is FKKLTNDMQJIZRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N4O2.C15H14N4O2.C13H14N4O2.C9H12N2O3.C6H8N2O2.C6H6N2O.C3H5ClO.CH2O3.2Cs.H/c2*1-2-21-15(20)12-8-17-19(9-12)10-13-6-5-11-4-3-7-16-14(11)18-13;18-13(19)10-6-15-17(7-10)8-11-4-3-9-2-1-5-14-12(9)16-11;1-3-14-9(13)8-4-10-11(6-8)5-7(2)12;1-2-10-6(9)5-3-7-8-4-5;7-6-5(4-9)2-1-3-8-6;1-3(5)2-4;2-1-4-3;;;/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,18);3-9H,2,10H2,1H3;3-4,6-7H,1-2,5,8H2,(H,14,16)(H,18,19);4,6H,3,5H2,1-2H3;3-4H,2H2,1H3,(H,7,8);1-4H,(H2,7,8);2H2,1H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid?
dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 1705.75 g/mol, XLogP of 0.38, 20 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;2-aminopyridine-3-carbaldehyde;1-chloropropan-2-one;ethyl 1-(1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;ethyl 1-(2-oxopropyl)pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylate;hydride;oxido formate;1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 161366595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).