[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone

C18H16F3N3O2 — CID 1231790

IUPAC[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2N=C(C3CC3)C[C@@]2(O)C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C18H16F3N3O2/c1-10-8-13(12-4-2-3-5-14(12)22-10)16(25)24-17(26,18(19,20)21)9-15(23-24)11-6-7-11/h2-5,8,11,26H,6-7,9H2,1H3/t17-/m1/s1
InChIKeyAWXQPQIRRVXIKI-QGZVFWFLSA-N
MW363.34 g/mol
LogP3.41
Rot. Bonds2

About [(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone

[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone (PubChem CID 1231790) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is [(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone
PubChem CID1231790
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2N=C(C3CC3)C[C@@]2(O)C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C18H16F3N3O2/c1-10-8-13(12-4-2-3-5-14(12)22-10)16(25)24-17(26,18(19,20)21)9-15(23-24)11-6-7-11/h2-5,8,11,26H,6-7,9H2,1H3/t17-/m1/s1
InChIKeyAWXQPQIRRVXIKI-QGZVFWFLSA-N
XLogP3.41
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone with MolForge

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Related Compounds

[(5S)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2,5-dichlorophenyl)methanone
CID 27520023
(3-hydroxyazetidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 63105082
[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1231719
1-(2-methylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 24698090
[5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone
CID 3925131
[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 95329119
6-methyl-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 122083564
(3,5-dimethylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 51161951
2-methyl-N-[(3S)-pyrrolidin-3-yl]quinoline-4-carboxamide
CID 79689593
(4-methylpiperazin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 60634828
(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 163318555
[(3R)-3-aminopyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119412550

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone?
The IUPAC name of [(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone (CID 1231790) is [(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone.
What is the SMILES notation for [(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone?
The canonical SMILES for [(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone is Cc1cc(C(=O)N2N=C(C3CC3)C[C@@]2(O)C(F)(F)F)c2ccccc2n1.
What is the InChIKey of [(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone?
The InChIKey is AWXQPQIRRVXIKI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-10-8-13(12-4-2-3-5-14(12)22-10)16(25)24-17(26,18(19,20)21)9-15(23-24)11-6-7-11/h2-5,8,11,26H,6-7,9H2,1H3/t17-/m1/s1.
What are the key properties of [(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone?
[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone has a molecular weight of 363.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone is sourced from PubChem (CID 1231790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).