N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide

C16H15ClN6O3 — CID 19270474

IUPACN-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1cc(C)n(Cn2ccc(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])n2)n1
InChIInChI=1S/C16H15ClN6O3/c1-10-7-11(2)22(19-10)9-21-6-5-14(20-21)16(24)18-13-4-3-12(17)8-15(13)23(25)26/h3-8H,9H2,1-2H3,(H,18,24)
InChIKeyRJKGTKIEGDTQAC-UHFFFAOYSA-N
MW374.79 g/mol
LogP3.02
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide

N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19270474) has the molecular formula C16H15ClN6O3 and a molecular weight of 374.79 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID19270474
Molecular FormulaC16H15ClN6O3
Molecular Weight374.79 g/mol
Exact Mass374.09
IUPAC NameN-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1cc(C)n(Cn2ccc(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])n2)n1
InChIInChI=1S/C16H15ClN6O3/c1-10-7-11(2)22(19-10)9-21-6-5-14(20-21)16(24)18-13-4-3-12(17)8-15(13)23(25)26/h3-8H,9H2,1-2H3,(H,18,24)
InChIKeyRJKGTKIEGDTQAC-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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-(2,5-dimethylphenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19270525
N-(4-chloro-2-nitrophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 19481247
1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19270157
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19270538
1-ethyl-N-(4-methoxy-2-nitrophenyl)pyrazole-3-carboxamide
CID 19262186
methyl 1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxylate
CID 102533991
1-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-sulfanylethyl)pyrazole-3-carboxamide
CID 19270518
N-(5-chloro-2-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 4774967
N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 17023128
4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19270655
methyl 2-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]acetate
CID 19270589
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19270474) is N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide is Cc1cc(C)n(Cn2ccc(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])n2)n1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is RJKGTKIEGDTQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3/c1-10-7-11(2)22(19-10)9-21-6-5-14(20-21)16(24)18-13-4-3-12(17)8-15(13)23(25)26/h3-8H,9H2,1-2H3,(H,18,24).
What are the key properties of N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide?
N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 374.79 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19270474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).