N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C23H21ClN6O3 — CID 19283781

IUPACN-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H21ClN6O3/c1-15-22(30(32)33)16(2)29(26-15)14-18-3-7-19(8-4-18)23(31)25-21-11-12-28(27-21)13-17-5-9-20(24)10-6-17/h3-12H,13-14H2,1-2H3,(H,25,27,31)
InChIKeyWRVQSMCRQDJWFH-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.61
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 19283781) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID19283781
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC NameN-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H21ClN6O3/c1-15-22(30(32)33)16(2)29(26-15)14-18-3-7-19(8-4-18)23(31)25-21-11-12-28(27-21)13-17-5-9-20(24)10-6-17/h3-12H,13-14H2,1-2H3,(H,25,27,31)
InChIKeyWRVQSMCRQDJWFH-UHFFFAOYSA-N
XLogP4.61
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528433
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284667
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557862
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 19283781) is N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2ccc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is WRVQSMCRQDJWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-15-22(30(32)33)16(2)29(26-15)14-18-3-7-19(8-4-18)23(31)25-21-11-12-28(27-21)13-17-5-9-20(24)10-6-17/h3-12H,13-14H2,1-2H3,(H,25,27,31).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 464.91 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19283781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).