[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

C19H22ClF3N4O — CID 119576441

IUPAC[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)CCN1.Cl
InChIInChI=1S/C19H21F3N4O.ClH/c1-12-11-25(8-7-23-12)18(27)16-10-24-26(17(16)13-5-6-13)15-4-2-3-14(9-15)19(20,21)22;/h2-4,9-10,12-13,23H,5-8,11H2,1H3;1H
InChIKeyHHKNIQKQWGWINN-UHFFFAOYSA-N
MW414.86 g/mol
LogP3.62
Rot. Bonds3

About [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119576441) has the molecular formula C19H22ClF3N4O and a molecular weight of 414.86 g/mol. Its IUPAC name is [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119576441
Molecular FormulaC19H22ClF3N4O
Molecular Weight414.86 g/mol
Exact Mass414.14
IUPAC Name[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)CCN1.Cl
InChIInChI=1S/C19H21F3N4O.ClH/c1-12-11-25(8-7-23-12)18(27)16-10-24-26(17(16)13-5-6-13)15-4-2-3-14(9-15)19(20,21)22;/h2-4,9-10,12-13,23H,5-8,11H2,1H3;1H
InChIKeyHHKNIQKQWGWINN-UHFFFAOYSA-N
XLogP3.62
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119414315
(3-anilinopyrrolidin-1-yl)-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 56503058
5-cyclopropyl-N-piperidin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119385987
2-[4-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55606693
5-cyclopropyl-N-methyl-N-pyrrolidin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119550146
N,5-dicyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51077946
3-[1-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46546863
1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea
CID 86835873
2-[4-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55607525
5-cyclopropyl-N-(piperidin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119460053
3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
CID 119220762
5-cyclopropyl-N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 52850985

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119576441) is [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is CC1CN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)CCN1.Cl.
What is the InChIKey of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is HHKNIQKQWGWINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O.ClH/c1-12-11-25(8-7-23-12)18(27)16-10-24-26(17(16)13-5-6-13)15-4-2-3-14(9-15)19(20,21)22;/h2-4,9-10,12-13,23H,5-8,11H2,1H3;1H.
What are the key properties of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 414.86 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119576441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).