[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone

C23H22ClN5O — CID 46589786

IUPAC[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C23H22ClN5O/c1-15-19(14-25-29(15)18-6-4-5-17(24)13-18)23(30)28-11-9-16(10-12-28)22-26-20-7-2-3-8-21(20)27-22/h2-8,13-14,16H,9-12H2,1H3,(H,26,27)
InChIKeyTUGWUVOZNKGGNY-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.73
Rot. Bonds3

About [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone

[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone (PubChem CID 46589786) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone
PubChem CID46589786
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C23H22ClN5O/c1-15-19(14-25-29(15)18-6-4-5-17(24)13-18)23(30)28-11-9-16(10-12-28)22-26-20-7-2-3-8-21(20)27-22/h2-8,13-14,16H,9-12H2,1H3,(H,26,27)
InChIKeyTUGWUVOZNKGGNY-UHFFFAOYSA-N
XLogP4.73
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone (CID 46589786) is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone is Cc1c(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone?
The InChIKey is TUGWUVOZNKGGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-15-19(14-25-29(15)18-6-4-5-17(24)13-18)23(30)28-11-9-16(10-12-28)22-26-20-7-2-3-8-21(20)27-22/h2-8,13-14,16H,9-12H2,1H3,(H,26,27).
What are the key properties of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone?
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone has a molecular weight of 419.92 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 46589786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).