1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride

C21H31Cl2N5 — CID 120968413

IUPAC1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C21H30ClN5.ClH/c1-16-20(15-25-10-7-19(14-25)26-11-8-23-9-12-26)17(2)27(24-16)13-18-5-3-4-6-21(18)22;/h3-6,19,23H,7-15H2,1-2H3;1H
InChIKeyXPIALZDEMWKKOI-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.10
Rot. Bonds5

About 1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride

1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride (PubChem CID 120968413) has the molecular formula C21H31Cl2N5 and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
PubChem CID120968413
Molecular FormulaC21H31Cl2N5
Molecular Weight424.42 g/mol
Exact Mass423.20
IUPAC Name1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C21H30ClN5.ClH/c1-16-20(15-25-10-7-19(14-25)26-11-8-23-9-12-26)17(2)27(24-16)13-18-5-3-4-6-21(18)22;/h3-6,19,23H,7-15H2,1-2H3;1H
InChIKeyXPIALZDEMWKKOI-UHFFFAOYSA-N
XLogP3.10
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120968586
1-[1-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120967506
2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120908560
1-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967906
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine
CID 120847482
1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968070
1-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968330
1-[1-[(2-methyl-3-phenylimidazol-4-yl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967485
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-methylcyclopropan-1-amine
CID 119122258
1-[1-[(1-benzylimidazol-2-yl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968227
1-[1-[(2-methyl-3-phenylimidazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120967486

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The IUPAC name of 1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride (CID 120968413) is 1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The canonical SMILES for 1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride is Cc1nn(Cc2ccccc2Cl)c(C)c1CN1CCC(N2CCNCC2)C1.Cl.
What is the InChIKey of 1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The InChIKey is XPIALZDEMWKKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5.ClH/c1-16-20(15-25-10-7-19(14-25)26-11-8-23-9-12-26)17(2)27(24-16)13-18-5-3-4-6-21(18)22;/h3-6,19,23H,7-15H2,1-2H3;1H.
What are the key properties of 1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride has a molecular weight of 424.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride is sourced from PubChem (CID 120968413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).