2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone

C23H32ClN5O — CID 112830572

IUPAC2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C23H32ClN5O/c1-18-22(19(2)29(25-18)21-7-5-20(24)6-8-21)17-23(30)28-15-13-27(14-16-28)12-11-26-9-3-4-10-26/h5-8H,3-4,9-17H2,1-2H3
InChIKeyUZADSXQFVKQFPC-UHFFFAOYSA-N
MW430.00 g/mol
LogP2.93
Rot. Bonds6

About 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone (PubChem CID 112830572) has the molecular formula C23H32ClN5O and a molecular weight of 430.00 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
PubChem CID112830572
Molecular FormulaC23H32ClN5O
Molecular Weight430.00 g/mol
Exact Mass429.23
IUPAC Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C23H32ClN5O/c1-18-22(19(2)29(25-18)21-7-5-20(24)6-8-21)17-23(30)28-15-13-27(14-16-28)12-11-26-9-3-4-10-26/h5-8H,3-4,9-17H2,1-2H3
InChIKeyUZADSXQFVKQFPC-UHFFFAOYSA-N
XLogP2.93
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone (CID 112830572) is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is UZADSXQFVKQFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O/c1-18-22(19(2)29(25-18)21-7-5-20(24)6-8-21)17-23(30)28-15-13-27(14-16-28)12-11-26-9-3-4-10-26/h5-8H,3-4,9-17H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 430.00 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 112830572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).