2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one

C20H24ClN5O — CID 146568869

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one
SMILESO=c1c(CCC2CCNCC2)c(C2CC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C20H24ClN5O/c21-14-4-6-16-17(11-14)24-20(23-16)26-19(27)15(18(25-26)13-2-3-13)5-1-12-7-9-22-10-8-12/h4,6,11-13,22,25H,1-3,5,7-10H2,(H,23,24)
InChIKeyLTZAKNCRFASNKB-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.50
Rot. Bonds5

About 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one

2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one (PubChem CID 146568869) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one
PubChem CID146568869
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one
SMILESO=c1c(CCC2CCNCC2)c(C2CC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C20H24ClN5O/c21-14-4-6-16-17(11-14)24-20(23-16)26-19(27)15(18(25-26)13-2-3-13)5-1-12-7-9-22-10-8-12/h4,6,11-13,22,25H,1-3,5,7-10H2,(H,23,24)
InChIKeyLTZAKNCRFASNKB-UHFFFAOYSA-N
XLogP3.50
TPSA78.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one (CID 146568869) is 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one is O=c1c(CCC2CCNCC2)c(C2CC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one?
The InChIKey is LTZAKNCRFASNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O/c21-14-4-6-16-17(11-14)24-20(23-16)26-19(27)15(18(25-26)13-2-3-13)5-1-12-7-9-22-10-8-12/h4,6,11-13,22,25H,1-3,5,7-10H2,(H,23,24).
What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one?
2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one has a molecular weight of 385.90 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 146568869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).