3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide

C17H13FN4O4 — CID 19514504

IUPAC3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O4/c1-26-14-7-12(6-13(8-14)22(24)25)19-17(23)16-9-15(20-21-16)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,19,23)(H,20,21)
InChIKeyKLUJXRBNHWMKLL-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.38
Rot. Bonds5

About 3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide

3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19514504) has the molecular formula C17H13FN4O4 and a molecular weight of 356.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID19514504
Molecular FormulaC17H13FN4O4
Molecular Weight356.31 g/mol
Exact Mass356.09
IUPAC Name3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O4/c1-26-14-7-12(6-13(8-14)22(24)25)19-17(23)16-9-15(20-21-16)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,19,23)(H,20,21)
InChIKeyKLUJXRBNHWMKLL-UHFFFAOYSA-N
XLogP3.38
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.38
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

N-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030480
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509733
3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509431
3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509442
N-(3,5-difluorophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030497
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513624
4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide
CID 3480513
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030468
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19514240
3-(4-methoxyphenyl)-N-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 19508725
3-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19508730
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508210

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 19514504) is 3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide is COc1cc(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KLUJXRBNHWMKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4/c1-26-14-7-12(6-13(8-14)22(24)25)19-17(23)16-9-15(20-21-16)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,19,23)(H,20,21).
What are the key properties of 3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 356.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19514504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).