[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride

C21H24ClN5O — CID 120731575

IUPAC[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1cccc(-n2ncc(C(=O)N3CCNCC3c3cccnc3)c2C)c1.Cl
InChIInChI=1S/C21H23N5O.ClH/c1-15-5-3-7-18(11-15)26-16(2)19(13-24-26)21(27)25-10-9-23-14-20(25)17-6-4-8-22-12-17;/h3-8,11-13,20,23H,9-10,14H2,1-2H3;1H
InChIKeyOBEKICKIOOKNGP-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.09
Rot. Bonds3

About [5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride

[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120731575) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is [5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120731575
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1cccc(-n2ncc(C(=O)N3CCNCC3c3cccnc3)c2C)c1.Cl
InChIInChI=1S/C21H23N5O.ClH/c1-15-5-3-7-18(11-15)26-16(2)19(13-24-26)21(27)25-10-9-23-14-20(25)17-6-4-8-22-12-17;/h3-8,11-13,20,23H,9-10,14H2,1-2H3;1H
InChIKeyOBEKICKIOOKNGP-UHFFFAOYSA-N
XLogP3.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone
CID 82528763
(4-methylquinolin-3-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120731327
(2,4-difluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729758
[4-(4-methylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120732506
(5-methylpyrazin-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120728916
1-methyl-4-(2-pyridin-3-ylpiperazine-1-carbonyl)quinolin-2-one;hydrochloride
CID 120731988
(5-methyl-1-phenylpyrazol-4-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472417
(3-chloro-4-pyridinyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730350
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159
1-methyl-3-(2-pyridin-3-ylpiperazine-1-carbonyl)pyridin-2-one;hydrochloride
CID 120729468
(3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730620
[4-(4-methylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120732507

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (CID 120731575) is [5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is Cc1cccc(-n2ncc(C(=O)N3CCNCC3c3cccnc3)c2C)c1.Cl.
What is the InChIKey of [5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is OBEKICKIOOKNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.ClH/c1-15-5-3-7-18(11-15)26-16(2)19(13-24-26)21(27)25-10-9-23-14-20(25)17-6-4-8-22-12-17;/h3-8,11-13,20,23H,9-10,14H2,1-2H3;1H.
What are the key properties of [5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120731575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).