3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C29H25Cl2N5O3 — CID 42755382

IUPAC3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C29H25Cl2N5O3/c1-39-21-9-6-18(7-10-21)25-17-27(36(33-25)20-8-11-22(30)23(31)16-20)28(37)34-14-12-19(13-15-34)35-26-5-3-2-4-24(26)32-29(35)38/h2-11,16-17,19H,12-15H2,1H3,(H,32,38)
InChIKeyAZRPYJOHCZBBPG-UHFFFAOYSA-N
MW562.46 g/mol
LogP5.97
Rot. Bonds5

About 3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 42755382) has the molecular formula C29H25Cl2N5O3 and a molecular weight of 562.46 g/mol. Its IUPAC name is 3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID42755382
Molecular FormulaC29H25Cl2N5O3
Molecular Weight562.46 g/mol
Exact Mass561.13
IUPAC Name3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C29H25Cl2N5O3/c1-39-21-9-6-18(7-10-21)25-17-27(36(33-25)20-8-11-22(30)23(31)16-20)28(37)34-14-12-19(13-15-34)35-26-5-3-2-4-24(26)32-29(35)38/h2-11,16-17,19H,12-15H2,1H3,(H,32,38)
InChIKeyAZRPYJOHCZBBPG-UHFFFAOYSA-N
XLogP5.97
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[3-(3-methoxyphenyl)-1-phenylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42755443
3-[1-[1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42662926
3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 3291223
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 812015
[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3919711
3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46079696
[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42755348
[1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 5097237
ethyl 1-[3-(4-methoxyphenyl)-1-phenylpyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5145752
3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42665803
3-[1-(1-methyl-3-phenylpyrazole-5-carbonyl)piperidin-4-yl]-1H-quinazoline-2,4-dione
CID 91632068
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3907292

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 42755382) is 3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(-c2cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1.
What is the InChIKey of 3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is AZRPYJOHCZBBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5O3/c1-39-21-9-6-18(7-10-21)25-17-27(36(33-25)20-8-11-22(30)23(31)16-20)28(37)34-14-12-19(13-15-34)35-26-5-3-2-4-24(26)32-29(35)38/h2-11,16-17,19H,12-15H2,1H3,(H,32,38).
What are the key properties of 3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 562.46 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 42755382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).