[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C19H25Cl2N5O — CID 120995130

IUPAC[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCC(N3CCNCC3)C2)cnn1-c1ccc(Cl)cc1.Cl
InChIInChI=1S/C19H24ClN5O.ClH/c1-14-18(12-22-25(14)16-4-2-15(20)3-5-16)19(26)24-9-6-17(13-24)23-10-7-21-8-11-23;/h2-5,12,17,21H,6-11,13H2,1H3;1H
InChIKeyBDNWQXUIIDSYFI-UHFFFAOYSA-N
MW410.35 g/mol
LogP2.38
Rot. Bonds3

About [1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120995130) has the molecular formula C19H25Cl2N5O and a molecular weight of 410.35 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120995130
Molecular FormulaC19H25Cl2N5O
Molecular Weight410.35 g/mol
Exact Mass409.14
IUPAC Name[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCC(N3CCNCC3)C2)cnn1-c1ccc(Cl)cc1.Cl
InChIInChI=1S/C19H24ClN5O.ClH/c1-14-18(12-22-25(14)16-4-2-15(20)3-5-16)19(26)24-9-6-17(13-24)23-10-7-21-8-11-23;/h2-5,12,17,21H,6-11,13H2,1H3;1H
InChIKeyBDNWQXUIIDSYFI-UHFFFAOYSA-N
XLogP2.38
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120995130) is [1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cc1c(C(=O)N2CCC(N3CCNCC3)C2)cnn1-c1ccc(Cl)cc1.Cl.
What is the InChIKey of [1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is BDNWQXUIIDSYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O.ClH/c1-14-18(12-22-25(14)16-4-2-15(20)3-5-16)19(26)24-9-6-17(13-24)23-10-7-21-8-11-23;/h2-5,12,17,21H,6-11,13H2,1H3;1H.
What are the key properties of [1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 410.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120995130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).