N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide

C16H15ClN6O3 — CID 19266540

IUPACN-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2nn(Cc3ccccc3)cc2Cl)nn1C
InChIInChI=1S/C16H15ClN6O3/c1-10-14(23(25)26)13(19-21(10)2)16(24)18-15-12(17)9-22(20-15)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,18,20,24)
InChIKeyUGKPOGDHPHRQTK-UHFFFAOYSA-N
MW374.79 g/mol
LogP2.79
Rot. Bonds5

About N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide

N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19266540) has the molecular formula C16H15ClN6O3 and a molecular weight of 374.79 g/mol. Its IUPAC name is N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID19266540
Molecular FormulaC16H15ClN6O3
Molecular Weight374.79 g/mol
Exact Mass374.09
IUPAC NameN-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2nn(Cc3ccccc3)cc2Cl)nn1C
InChIInChI=1S/C16H15ClN6O3/c1-10-14(23(25)26)13(19-21(10)2)16(24)18-15-12(17)9-22(20-15)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,18,20,24)
InChIKeyUGKPOGDHPHRQTK-UHFFFAOYSA-N
XLogP2.79
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 52.79
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-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266527
N-(1-benzyl-4-chloropyrazol-3-yl)-4-chloro-1-ethylpyrazole-3-carboxamide
CID 19263402
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266510
N-(1-benzyl-4-chloropyrazol-3-yl)-2-methylbenzamide
CID 19400825
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266579
N-(1-benzyl-4-chloropyrazol-3-yl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474346
N-(1-benzyl-4-chloropyrazol-3-yl)-2,5-dimethylbenzamide
CID 19400769
1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19284528
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19344927
N-(1-benzyl-4-chloropyrazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475114
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266531
N-(1-benzyl-4-chloropyrazol-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267707

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 19266540) is N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide is Cc1c([N+](=O)[O-])c(C(=O)Nc2nn(Cc3ccccc3)cc2Cl)nn1C.
What is the InChIKey of N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is UGKPOGDHPHRQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3/c1-10-14(23(25)26)13(19-21(10)2)16(24)18-15-12(17)9-22(20-15)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,18,20,24).
What are the key properties of N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 374.79 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19266540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).