N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide

C19H14ClF2N5O — CID 56563916

IUPACN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3nc(C(F)F)[nH]c3c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H14ClF2N5O/c1-10-7-16(27(26-10)13-4-2-3-12(20)9-13)25-19(28)11-5-6-14-15(8-11)24-18(23-14)17(21)22/h2-9,17H,1H3,(H,23,24)(H,25,28)
InChIKeyHOONJXXLJIWXOX-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.90
Rot. Bonds4

About N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide

N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 56563916) has the molecular formula C19H14ClF2N5O and a molecular weight of 401.80 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
PubChem CID56563916
Molecular FormulaC19H14ClF2N5O
Molecular Weight401.80 g/mol
Exact Mass401.09
IUPAC NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3nc(C(F)F)[nH]c3c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H14ClF2N5O/c1-10-7-16(27(26-10)13-4-2-3-12(20)9-13)25-19(28)11-5-6-14-15(8-11)24-18(23-14)17(21)22/h2-9,17H,1H3,(H,23,24)(H,25,28)
InChIKeyHOONJXXLJIWXOX-UHFFFAOYSA-N
XLogP4.90
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide (CID 56563916) is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide is Cc1cc(NC(=O)c2ccc3nc(C(F)F)[nH]c3c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is HOONJXXLJIWXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O/c1-10-7-16(27(26-10)13-4-2-3-12(20)9-13)25-19(28)11-5-6-14-15(8-11)24-18(23-14)17(21)22/h2-9,17H,1H3,(H,23,24)(H,25,28).
What are the key properties of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide?
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 401.80 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 56563916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).