1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

C14H12ClN5O4S — CID 66937255

IUPAC1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cc(NS(=O)(=O)C4CC4)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C14H12ClN5O4S/c15-9-3-11-12(4-10(9)19-25(23,24)8-1-2-8)18-14(17-11)20-6-7(5-16-20)13(21)22/h3-6,8,19H,1-2H2,(H,17,18)(H,21,22)
InChIKeyQQHXMRHWHIKZFC-UHFFFAOYSA-N
MW381.80 g/mol
LogP2.00
Rot. Bonds5

About 1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (PubChem CID 66937255) has the molecular formula C14H12ClN5O4S and a molecular weight of 381.80 g/mol. Its IUPAC name is 1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
PubChem CID66937255
Molecular FormulaC14H12ClN5O4S
Molecular Weight381.80 g/mol
Exact Mass381.03
IUPAC Name1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cc(NS(=O)(=O)C4CC4)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C14H12ClN5O4S/c15-9-3-11-12(4-10(9)19-25(23,24)8-1-2-8)18-14(17-11)20-6-7(5-16-20)13(21)22/h3-6,8,19H,1-2H2,(H,17,18)(H,21,22)
InChIKeyQQHXMRHWHIKZFC-UHFFFAOYSA-N
XLogP2.00
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (CID 66937255) is 1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cc(NS(=O)(=O)C4CC4)c(Cl)cc3[nH]2)c1.
What is the InChIKey of 1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is QQHXMRHWHIKZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O4S/c15-9-3-11-12(4-10(9)19-25(23,24)8-1-2-8)18-14(17-11)20-6-7(5-16-20)13(21)22/h3-6,8,19H,1-2H2,(H,17,18)(H,21,22).
What are the key properties of 1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 381.80 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66937255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).