5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide

C17H12ClFN4O3 — CID 94866770

IUPAC5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClFN4O3/c1-10-15(16(18)22(21-10)12-5-3-2-4-6-12)17(24)20-11-7-8-13(19)14(9-11)23(25)26/h2-9H,1H3,(H,20,24)
InChIKeyHERSQHJKBBYKDO-UHFFFAOYSA-N
MW374.76 g/mol
LogP4.13
Rot. Bonds4

About 5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide

5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 94866770) has the molecular formula C17H12ClFN4O3 and a molecular weight of 374.76 g/mol. Its IUPAC name is 5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID94866770
Molecular FormulaC17H12ClFN4O3
Molecular Weight374.76 g/mol
Exact Mass374.06
IUPAC Name5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClFN4O3/c1-10-15(16(18)22(21-10)12-5-3-2-4-6-12)17(24)20-11-7-8-13(19)14(9-11)23(25)26/h2-9H,1H3,(H,20,24)
InChIKeyHERSQHJKBBYKDO-UHFFFAOYSA-N
XLogP4.13
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.76
LogP ≤ 54.13
H-Bond Donors ≤ 51
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

5-chloro-N-(3,4-dimethylphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 680133
N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
5-chloro-3-methyl-N-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 3132709
5-chloro-N-(4-chloro-2-methylphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26114612
N-(4-acetamido-3-methylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 1147396
N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26102988
N-(4-fluoro-3-nitrophenyl)-4-methoxy-6-oxo-1-phenylpyridazine-3-carboxamide
CID 8553999
N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9207770
N-(1,3-benzodioxol-5-yl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2540316
5-chloro-N-[4-(dimethylamino)phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 78776531
5-chloro-N-(3-cyanophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26245567
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide (CID 94866770) is 5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is HERSQHJKBBYKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O3/c1-10-15(16(18)22(21-10)12-5-3-2-4-6-12)17(24)20-11-7-8-13(19)14(9-11)23(25)26/h2-9H,1H3,(H,20,24).
What are the key properties of 5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 374.76 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 94866770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).