N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide

C31H25FN4O3 — CID 3938929

IUPACN-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
SMILESO=C(c1cc(-c2ccccc2F)nn1-c1cccc([N+](=O)[O-])c1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H25FN4O3/c32-28-17-8-7-16-27(28)29-21-30(35(33-29)25-14-9-15-26(20-25)36(38)39)31(37)34(22-24-12-5-2-6-13-24)19-18-23-10-3-1-4-11-23/h1-17,20-21H,18-19,22H2
InChIKeyIJWHMMBYTCARTA-UHFFFAOYSA-N
MW520.56 g/mol
LogP6.47
Rot. Bonds9

About N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide

N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide (PubChem CID 3938929) has the molecular formula C31H25FN4O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
PubChem CID3938929
Molecular FormulaC31H25FN4O3
Molecular Weight520.56 g/mol
Exact Mass520.19
IUPAC NameN-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
SMILESO=C(c1cc(-c2ccccc2F)nn1-c1cccc([N+](=O)[O-])c1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H25FN4O3/c32-28-17-8-7-16-27(28)29-21-30(35(33-29)25-14-9-15-26(20-25)36(38)39)31(37)34(22-24-12-5-2-6-13-24)19-18-23-10-3-1-4-11-23/h1-17,20-21H,18-19,22H2
InChIKeyIJWHMMBYTCARTA-UHFFFAOYSA-N
XLogP6.47
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.47
H-Bond Donors ≤ 50
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-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 1053910
N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 4031267
3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 4310575
3-(2-fluorophenyl)-N-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4222475
N-benzyl-3-(2-chlorophenyl)-1-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3371409
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propylpyrazole-5-carboxamide
CID 3517537
N-benzyl-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3885248
N-benzyl-1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42662448
N-benzyl-1-(4-methoxyphenyl)-3-phenyl-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3434474
N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42662519
N,N-diethyl-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4234199

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide (CID 3938929) is N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide is O=C(c1cc(-c2ccccc2F)nn1-c1cccc([N+](=O)[O-])c1)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The InChIKey is IJWHMMBYTCARTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3/c32-28-17-8-7-16-27(28)29-21-30(35(33-29)25-14-9-15-26(20-25)36(38)39)31(37)34(22-24-12-5-2-6-13-24)19-18-23-10-3-1-4-11-23/h1-17,20-21H,18-19,22H2.
What are the key properties of N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3938929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).