N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide

C22H20ClN7O3 — CID 134177990

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClN7O3/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/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,26,31)
InChIKeyXSIQQKKUXKCPCC-UHFFFAOYSA-N
MW465.90 g/mol
LogP3.57
Rot. Bonds6

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide (PubChem CID 134177990) has the molecular formula C22H20ClN7O3 and a molecular weight of 465.90 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.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide
PubChem CID134177990
Molecular FormulaC22H20ClN7O3
Molecular Weight465.90 g/mol
Exact Mass465.13
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClN7O3/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/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,26,31)
InChIKeyXSIQQKKUXKCPCC-UHFFFAOYSA-N
XLogP3.57
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide (CID 134177990) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide.
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?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide is 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?
The InChIKey is XSIQQKKUXKCPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O3/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/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,26,31).
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?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 465.90 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 134177990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).