1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide

C19H14ClF2N5O — CID 137458400

IUPAC1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide
SMILESCc1nn(C)c(-n2cnc3cc(C(N)=O)cc(F)c32)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C19H14ClF2N5O/c1-9-16(12-4-3-11(21)7-13(12)20)19(26(2)25-9)27-8-24-15-6-10(18(23)28)5-14(22)17(15)27/h3-8H,1-2H3,(H2,23,28)
InChIKeyIXZXCHNVFJQARP-UHFFFAOYSA-N
MW401.80 g/mol
LogP3.76
Rot. Bonds3

About 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide

1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide (PubChem CID 137458400) has the molecular formula C19H14ClF2N5O and a molecular weight of 401.80 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide
PubChem CID137458400
Molecular FormulaC19H14ClF2N5O
Molecular Weight401.80 g/mol
Exact Mass401.09
IUPAC Name1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide
SMILESCc1nn(C)c(-n2cnc3cc(C(N)=O)cc(F)c32)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C19H14ClF2N5O/c1-9-16(12-4-3-11(21)7-13(12)20)19(26(2)25-9)27-8-24-15-6-10(18(23)28)5-14(22)17(15)27/h3-8H,1-2H3,(H2,23,28)
InChIKeyIXZXCHNVFJQARP-UHFFFAOYSA-N
XLogP3.76
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide?
The IUPAC name of 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide (CID 137458400) is 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide is Cc1nn(C)c(-n2cnc3cc(C(N)=O)cc(F)c32)c1-c1ccc(F)cc1Cl.
What is the InChIKey of 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide?
The InChIKey is IXZXCHNVFJQARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O/c1-9-16(12-4-3-11(21)7-13(12)20)19(26(2)25-9)27-8-24-15-6-10(18(23)28)5-14(22)17(15)27/h3-8H,1-2H3,(H2,23,28).
What are the key properties of 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide?
1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide has a molecular weight of 401.80 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-fluorobenzimidazole-5-carboxamide is sourced from PubChem (CID 137458400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).