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

C17H13ClN4O3 — CID 108804176

IUPACN-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cnn1-c1ccccc1
InChIInChI=1S/C17H13ClN4O3/c1-11-14(10-19-21(11)13-5-3-2-4-6-13)17(23)20-12-7-8-15(18)16(9-12)22(24)25/h2-10H,1H3,(H,20,23)
InChIKeyRYIDJGXCBLPPFJ-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.99
Rot. Bonds4

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

N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 108804176) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID108804176
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC NameN-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cnn1-c1ccccc1
InChIInChI=1S/C17H13ClN4O3/c1-11-14(10-19-21(11)13-5-3-2-4-6-13)17(23)20-12-7-8-15(18)16(9-12)22(24)25/h2-10H,1H3,(H,20,23)
InChIKeyRYIDJGXCBLPPFJ-UHFFFAOYSA-N
XLogP3.99
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.99
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-methyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 25299287
N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804190
N-(3-chloro-4-methoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108791811
N-(4-bromophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 41482979
N-(5-acetamido-2-methylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108791901
N-(4-chloro-3-nitrophenyl)-2-iodobenzamide
CID 3343277
N-(3,4-dichlorophenyl)-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 34735906
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108743569
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzamide
CID 55363553
5-methyl-1-phenyl-N-pyridin-3-ylpyrazole-4-carboxamide
CID 17464539
5-methyl-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazole-4-carboxamide
CID 75495888
5-methyl-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrazole-4-carboxamide
CID 41420930

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide (CID 108804176) is N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cnn1-c1ccccc1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is RYIDJGXCBLPPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-11-14(10-19-21(11)13-5-3-2-4-6-13)17(23)20-12-7-8-15(18)16(9-12)22(24)25/h2-10H,1H3,(H,20,23).
What are the key properties of N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 356.77 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 108804176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).