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

C25H29ClN4O — CID 2539456

IUPAC[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3C)CC2)c1C
InChIInChI=1S/C25H29ClN4O/c1-17-8-7-11-23(18(17)2)28-12-14-29(15-13-28)25(31)24-19(3)27-30(20(24)4)16-21-9-5-6-10-22(21)26/h5-11H,12-16H2,1-4H3
InChIKeyXKHVVWZVFWUZDX-UHFFFAOYSA-N
MW436.99 g/mol
LogP4.78
Rot. Bonds4

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

[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 2539456) 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-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID2539456
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3C)CC2)c1C
InChIInChI=1S/C25H29ClN4O/c1-17-8-7-11-23(18(17)2)28-12-14-29(15-13-28)25(31)24-19(3)27-30(20(24)4)16-21-9-5-6-10-22(21)26/h5-11H,12-16H2,1-4H3
InChIKeyXKHVVWZVFWUZDX-UHFFFAOYSA-N
XLogP4.78
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 2539456) is [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3C)CC2)c1C.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is XKHVVWZVFWUZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-17-8-7-11-23(18(17)2)28-12-14-29(15-13-28)25(31)24-19(3)27-30(20(24)4)16-21-9-5-6-10-22(21)26/h5-11H,12-16H2,1-4H3.
What are the key properties of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 436.99 g/mol, XLogP of 4.78, 4 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-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2539456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).