N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide

C19H12BrClFN3OS — CID 19287712

IUPACN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H12BrClFN3OS/c20-13-10-25(9-11-5-1-3-7-14(11)22)24-18(13)23-19(26)17-16(21)12-6-2-4-8-15(12)27-17/h1-8,10H,9H2,(H,23,24,26)
InChIKeyFZBLZKTTYVPSBK-UHFFFAOYSA-N
MW464.75 g/mol
LogP5.95
Rot. Bonds4

About N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 19287712) has the molecular formula C19H12BrClFN3OS and a molecular weight of 464.75 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID19287712
Molecular FormulaC19H12BrClFN3OS
Molecular Weight464.75 g/mol
Exact Mass462.96
IUPAC NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H12BrClFN3OS/c20-13-10-25(9-11-5-1-3-7-14(11)22)24-18(13)23-19(26)17-16(21)12-6-2-4-8-15(12)27-17/h1-8,10H,9H2,(H,23,24,26)
InChIKeyFZBLZKTTYVPSBK-UHFFFAOYSA-N
XLogP5.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.75
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19284441
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19394776
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405756
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651
3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506598
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19287718
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166391483
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19287650
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19287674
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19287534
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide (CID 19287712) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is FZBLZKTTYVPSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClFN3OS/c20-13-10-25(9-11-5-1-3-7-14(11)22)24-18(13)23-19(26)17-16(21)12-6-2-4-8-15(12)27-17/h1-8,10H,9H2,(H,23,24,26).
What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 464.75 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19287712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).