4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide

C17H13ClN4O4 — CID 135521934

IUPAC4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C17H13ClN4O4/c18-14-15(20-21-16(14)22(24)25)17(23)19-12-6-8-13(9-7-12)26-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,23)(H,20,21)
InChIKeyVAHIFEMZCXTTKY-UHFFFAOYSA-N
MW372.77 g/mol
LogP3.80
Rot. Bonds6

About 4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide

4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide (PubChem CID 135521934) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is 4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide
PubChem CID135521934
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C17H13ClN4O4/c18-14-15(20-21-16(14)22(24)25)17(23)19-12-6-8-13(9-7-12)26-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,23)(H,20,21)
InChIKeyVAHIFEMZCXTTKY-UHFFFAOYSA-N
XLogP3.80
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135803539
4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803742
4-chloro-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
CID 1105902
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
5-oxo-N-(4-phenylmethoxyphenyl)-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136832138
3-(4-chlorophenyl)-N-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 45030415
1-benzyl-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602961
2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 139779417
2,2,2-trichloro-N-(4-phenylmethoxyphenyl)acetamide
CID 884766
2-[(4-phenylmethoxyphenyl)carbamoyl]benzoate
CID 7033170
4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide
CID 135505052

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide (CID 135521934) is 4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide?
The InChIKey is VAHIFEMZCXTTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c18-14-15(20-21-16(14)22(24)25)17(23)19-12-6-8-13(9-7-12)26-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,23)(H,20,21).
What are the key properties of 4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide?
4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide has a molecular weight of 372.77 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-nitro-N-(4-phenylmethoxyphenyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135521934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).