(4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone

C34H31ClN4O2 — CID 42758695

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C34H31ClN4O2/c1-41-28-16-10-15-27(23-28)30-24-32(39(36-30)31-18-9-8-17-29(31)35)34(40)38-21-19-37(20-22-38)33(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-18,23-24,33H,19-22H2,1H3
InChIKeyQFIVEOYQBGGECS-UHFFFAOYSA-N
MW563.10 g/mol
LogP6.75
Rot. Bonds7

About (4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone (PubChem CID 42758695) has the molecular formula C34H31ClN4O2 and a molecular weight of 563.10 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
PubChem CID42758695
Molecular FormulaC34H31ClN4O2
Molecular Weight563.10 g/mol
Exact Mass562.21
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C34H31ClN4O2/c1-41-28-16-10-15-27(23-28)30-24-32(39(36-30)31-18-9-8-17-29(31)35)34(40)38-21-19-37(20-22-38)33(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-18,23-24,33H,19-22H2,1H3
InChIKeyQFIVEOYQBGGECS-UHFFFAOYSA-N
XLogP6.75
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-morpholin-4-ylmethanone
CID 3999491
[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4016772
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3907292
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 3959522
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl]methanone
CID 4001728
[3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4046397
[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1053670
[1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 5097237
(4-benzylpiperazin-1-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 42755463
[1-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4555036
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7249326
(4-benzhydrylpiperazin-1-yl)-[3-(4-methoxyphenyl)phenyl]methanone
CID 19430232

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone (CID 42758695) is (4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3Cl)n2)c1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone?
The InChIKey is QFIVEOYQBGGECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O2/c1-41-28-16-10-15-27(23-28)30-24-32(39(36-30)31-18-9-8-17-29(31)35)34(40)38-21-19-37(20-22-38)33(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-18,23-24,33H,19-22H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone has a molecular weight of 563.10 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 42758695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).