(4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone

C30H32N4O3 — CID 42759077

IUPAC(4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(C)n2)c(OC)c1
InChIInChI=1S/C30H32N4O3/c1-32-27(21-26(31-32)25-15-14-24(36-2)20-28(25)37-3)30(35)34-18-16-33(17-19-34)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20-21,29H,16-19H2,1-3H3
InChIKeyRDXDQKIJWGVJKK-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.65
Rot. Bonds7

About (4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 42759077) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID42759077
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(C)n2)c(OC)c1
InChIInChI=1S/C30H32N4O3/c1-32-27(21-26(31-32)25-15-14-24(36-2)20-28(25)37-3)30(35)34-18-16-33(17-19-34)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20-21,29H,16-19H2,1-3H3
InChIKeyRDXDQKIJWGVJKK-UHFFFAOYSA-N
XLogP4.65
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42759083
ethyl 4-[3-(2,4-dimethoxyphenyl)-1-methylpyrazole-5-carbonyl]piperazine-1-carboxylate
CID 42759088
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 121084114
[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 42759085
(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 29262916
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342901
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92769784
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3612968
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
CID 92771291
(4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
CID 42758695
(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone
CID 4276918
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 92771946

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone (CID 42759077) is (4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(C)n2)c(OC)c1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is RDXDQKIJWGVJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-32-27(21-26(31-32)25-15-14-24(36-2)20-28(25)37-3)30(35)34-18-16-33(17-19-34)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20-21,29H,16-19H2,1-3H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 496.61 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 42759077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).