1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid

C14H13FN4O4S — CID 58156055

IUPAC1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
SMILESCC(C)S(=O)(=O)c1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1F
InChIInChI=1S/C14H13FN4O4S/c1-7(2)24(22,23)12-4-11-10(3-9(12)15)17-14(18-11)19-6-8(5-16-19)13(20)21/h3-7H,1-2H3,(H,17,18)(H,20,21)
InChIKeyQDQWAGODVIYVGJ-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.77
Rot. Bonds4

About 1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid

1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid (PubChem CID 58156055) has the molecular formula C14H13FN4O4S and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
PubChem CID58156055
Molecular FormulaC14H13FN4O4S
Molecular Weight352.35 g/mol
Exact Mass352.06
IUPAC Name1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
SMILESCC(C)S(=O)(=O)c1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1F
InChIInChI=1S/C14H13FN4O4S/c1-7(2)24(22,23)12-4-11-10(3-9(12)15)17-14(18-11)19-6-8(5-16-19)13(20)21/h3-7H,1-2H3,(H,17,18)(H,20,21)
InChIKeyQDQWAGODVIYVGJ-UHFFFAOYSA-N
XLogP1.77
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 174690994
1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 135888974
1-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 58156074
1-(6-methyl-5-piperidin-1-yl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 58156036
1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 66937255
1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 142764582
1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 66937339
1-[6-(benzylcarbamoyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 58156060
1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137108330
1-[1-[(2S)-4-methylpentan-2-yl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137120301
1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137079126
1-(1-oxo-2,7-dihydropyrrolo[3,2-f]quinazolin-3-yl)pyrazole-4-carboxylic acid
CID 135860558

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid (CID 58156055) is 1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid is CC(C)S(=O)(=O)c1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1F.
What is the InChIKey of 1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is QDQWAGODVIYVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O4S/c1-7(2)24(22,23)12-4-11-10(3-9(12)15)17-14(18-11)19-6-8(5-16-19)13(20)21/h3-7H,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 58156055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).