[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

C25H29ClN4O — CID 34580387

IUPAC[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H29ClN4O/c1-19-24(20(2)30(27-19)18-22-10-6-7-11-23(22)26)25(31)29-16-14-28(15-17-29)13-12-21-8-4-3-5-9-21/h3-11H,12-18H2,1-2H3
InChIKeyGJASZLJWHSLHEC-UHFFFAOYSA-N
MW436.99 g/mol
LogP4.20
Rot. Bonds6

About [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 34580387) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID34580387
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H29ClN4O/c1-19-24(20(2)30(27-19)18-22-10-6-7-11-23(22)26)25(31)29-16-14-28(15-17-29)13-12-21-8-4-3-5-9-21/h3-11H,12-18H2,1-2H3
InChIKeyGJASZLJWHSLHEC-UHFFFAOYSA-N
XLogP4.20
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 31363148
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 9041474
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 4297201
4-[[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278956
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 32903871
(3S)-1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695932
[4-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 119517266
2-[4-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55447163
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 17458243
4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55963242
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 34580387) is [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is GJASZLJWHSLHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-19-24(20(2)30(27-19)18-22-10-6-7-11-23(22)26)25(31)29-16-14-28(15-17-29)13-12-21-8-4-3-5-9-21/h3-11H,12-18H2,1-2H3.
What are the key properties of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 436.99 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 34580387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).