N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate

C28H27ClN10O7 — CID 135354867

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1[N+](=O)[O-].Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClN7O3.C6H7N3O4/c1-12-5-20(24)27-13(2)17(12)9-26-22(31)21-19(30(32)33)11-29(28-21)10-14-3-4-18-15(6-14)7-16(23)8-25-18;1-2-13-6(10)5-4(9(11)12)3-7-8-5/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,26,31);3H,2H2,1H3,(H,7,8)
InChIKeyAJGDSNXCLKMLKP-UHFFFAOYSA-N
MW651.04 g/mol
LogP4.06
Rot. Bonds9

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate (PubChem CID 135354867) has the molecular formula C28H27ClN10O7 and a molecular weight of 651.04 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate
PubChem CID135354867
Molecular FormulaC28H27ClN10O7
Molecular Weight651.04 g/mol
Exact Mass650.18
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1[N+](=O)[O-].Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClN7O3.C6H7N3O4/c1-12-5-20(24)27-13(2)17(12)9-26-22(31)21-19(30(32)33)11-29(28-21)10-14-3-4-18-15(6-14)7-16(23)8-25-18;1-2-13-6(10)5-4(9(11)12)3-7-8-5/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,26,31);3H,2H2,1H3,(H,7,8)
InChIKeyAJGDSNXCLKMLKP-UHFFFAOYSA-N
XLogP4.06
TPSA239.98 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.04
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate (CID 135354867) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1[N+](=O)[O-].Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate?
The InChIKey is AJGDSNXCLKMLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O3.C6H7N3O4/c1-12-5-20(24)27-13(2)17(12)9-26-22(31)21-19(30(32)33)11-29(28-21)10-14-3-4-18-15(6-14)7-16(23)8-25-18;1-2-13-6(10)5-4(9(11)12)3-7-8-5/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,26,31);3H,2H2,1H3,(H,7,8).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate has a molecular weight of 651.04 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;ethyl 4-nitro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 135354867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).