3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide

C17H14BrFN4O3S — CID 24677240

IUPAC3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide
SMILESCS(=O)(=O)Nc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)ccc1F
InChIInChI=1S/C17H14BrFN4O3S/c1-27(25,26)23-15-8-12(6-7-13(15)19)20-17(24)16-9-14(21-22-16)10-2-4-11(18)5-3-10/h2-9,23H,1H3,(H,20,24)(H,21,22)
InChIKeyLOUIMQPWHYRKDL-UHFFFAOYSA-N
MW453.29 g/mol
LogP3.60
Rot. Bonds5

About 3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 24677240) has the molecular formula C17H14BrFN4O3S and a molecular weight of 453.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID24677240
Molecular FormulaC17H14BrFN4O3S
Molecular Weight453.29 g/mol
Exact Mass452.00
IUPAC Name3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide
SMILESCS(=O)(=O)Nc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)ccc1F
InChIInChI=1S/C17H14BrFN4O3S/c1-27(25,26)23-15-8-12(6-7-13(15)19)20-17(24)16-9-14(21-22-16)10-2-4-11(18)5-3-10/h2-9,23H,1H3,(H,20,24)(H,21,22)
InChIKeyLOUIMQPWHYRKDL-UHFFFAOYSA-N
XLogP3.60
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide (CID 24677240) is 3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide is CS(=O)(=O)Nc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)ccc1F.
What is the InChIKey of 3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is LOUIMQPWHYRKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O3S/c1-27(25,26)23-15-8-12(6-7-13(15)19)20-17(24)16-9-14(21-22-16)10-2-4-11(18)5-3-10/h2-9,23H,1H3,(H,20,24)(H,21,22).
What are the key properties of 3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 453.29 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 24677240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).