3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide

C18H12BrFN4O — CID 56516161

IUPAC3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESN#CC(NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1ccccc1F
InChIInChI=1S/C18H12BrFN4O/c19-12-7-5-11(6-8-12)15-9-16(24-23-15)18(25)22-17(10-21)13-3-1-2-4-14(13)20/h1-9,17H,(H,22,25)(H,23,24)
InChIKeyQLBJGKYXUZRZQY-UHFFFAOYSA-N
MW399.22 g/mol
LogP3.97
Rot. Bonds4

About 3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 56516161) has the molecular formula C18H12BrFN4O and a molecular weight of 399.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID56516161
Molecular FormulaC18H12BrFN4O
Molecular Weight399.22 g/mol
Exact Mass398.02
IUPAC Name3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESN#CC(NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1ccccc1F
InChIInChI=1S/C18H12BrFN4O/c19-12-7-5-11(6-8-12)15-9-16(24-23-15)18(25)22-17(10-21)13-3-1-2-4-14(13)20/h1-9,17H,(H,22,25)(H,23,24)
InChIKeyQLBJGKYXUZRZQY-UHFFFAOYSA-N
XLogP3.97
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide
CID 96533894
(2S)-2-(2-fluorophenyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid
CID 136916464
N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide
CID 97051265
N-(4-bromophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030503
3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
CID 141406980
N-[cyano-(2-fluorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 56784288
N-[cyano-(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 56572178
3-(4-bromophenyl)-N-cyclopropyl-1H-pyrazole-5-carboxamide
CID 9247830
N-[cyano-(2-fluorophenyl)methyl]cyclopropanecarboxamide
CID 82114013
N-[(2-fluorophenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 17499235
N-[(S)-cyano-(2-fluorophenyl)methyl]-2-methyl-5-phenyl-1,3-oxazole-4-carboxamide
CID 99854848
3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide
CID 166193049

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide (CID 56516161) is 3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide is N#CC(NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1ccccc1F.
What is the InChIKey of 3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is QLBJGKYXUZRZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4O/c19-12-7-5-11(6-8-12)15-9-16(24-23-15)18(25)22-17(10-21)13-3-1-2-4-14(13)20/h1-9,17H,(H,22,25)(H,23,24).
What are the key properties of 3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 399.22 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 56516161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).