2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one

C44H54Cl2N10O4 — CID 167577104

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1.O=c1c(CCC2CCNCC2)c(C2CC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C24H30ClN5O3.C20H24ClN5O/c1-24(2,33)22(32)29-11-9-14(10-12-29)3-7-17-20(15-4-5-15)28-30(21(17)31)23-26-18-8-6-16(25)13-19(18)27-23;21-14-4-6-16-17(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/h6,8,13-15,28,33H,3-5,7,9-12H2,1-2H3,(H,26,27);4,6,11-13,22,25H,1-3,5,7-10H2,(H,23,24)
InChIKeyRGFPVMIORMMBSG-UHFFFAOYSA-N
MW857.89 g/mol
LogP7.02
Rot. Bonds11

About 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one (PubChem CID 167577104) has the molecular formula C44H54Cl2N10O4 and a molecular weight of 857.89 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one
PubChem CID167577104
Molecular FormulaC44H54Cl2N10O4
Molecular Weight857.89 g/mol
Exact Mass856.37
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1.O=c1c(CCC2CCNCC2)c(C2CC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C24H30ClN5O3.C20H24ClN5O/c1-24(2,33)22(32)29-11-9-14(10-12-29)3-7-17-20(15-4-5-15)28-30(21(17)31)23-26-18-8-6-16(25)13-19(18)27-23;21-14-4-6-16-17(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/h6,8,13-15,28,33H,3-5,7,9-12H2,1-2H3,(H,26,27);4,6,11-13,22,25H,1-3,5,7-10H2,(H,23,24)
InChIKeyRGFPVMIORMMBSG-UHFFFAOYSA-N
XLogP7.02
TPSA185.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.89
LogP ≤ 57.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one (CID 167577104) is 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one is CC(C)(O)C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1.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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one?
The InChIKey is RGFPVMIORMMBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3.C20H24ClN5O/c1-24(2,33)22(32)29-11-9-14(10-12-29)3-7-17-20(15-4-5-15)28-30(21(17)31)23-26-18-8-6-16(25)13-19(18)27-23;21-14-4-6-16-17(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/h6,8,13-15,28,33H,3-5,7,9-12H2,1-2H3,(H,26,27);4,6,11-13,22,25H,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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-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 857.89 g/mol, XLogP of 7.02, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 167577104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).