(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one

C21H22F4N4O — CID 158706224

IUPAC(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one
SMILESCc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C
InChIInChI=1S/C21H22F4N4O/c1-12(2)20-15(10-26-29(20)17-7-5-16(22)6-8-17)9-18(30)13(3)28-11-19(21(23,24)25)27-14(28)4/h5-8,10-13H,9H2,1-4H3/t13-/m0/s1
InChIKeyVIDVLNKQGXRCRR-ZDUSSCGKSA-N
MW422.43 g/mol
LogP5.03
Rot. Bonds6

About (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one

(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one (PubChem CID 158706224) has the molecular formula C21H22F4N4O and a molecular weight of 422.43 g/mol. Its IUPAC name is (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one
PubChem CID158706224
Molecular FormulaC21H22F4N4O
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one
SMILESCc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C
InChIInChI=1S/C21H22F4N4O/c1-12(2)20-15(10-26-29(20)17-7-5-16(22)6-8-17)9-18(30)13(3)28-11-19(21(23,24)25)27-14(28)4/h5-8,10-13H,9H2,1-4H3/t13-/m0/s1
InChIKeyVIDVLNKQGXRCRR-ZDUSSCGKSA-N
XLogP5.03
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one 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

CID 59472599
CID 59472599
CID 59472765
CID 59472765
(3S)-6-fluoro-3-[4-[2-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122187801
3-(4-Fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole
CID 132472245
1-(1-ethyl-1H-imidazol-2-yl)-N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine
CID 16188413
1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
CID 16191164
1-[[3-(4-Fluorophenyl)-1-(4-methylphenyl)-4-pyrazolyl]methyl]-4-[(1-methyl-2-imidazolyl)methyl]piperazine
CID 16191900
1-[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 16191936
1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 16192279
1-[1-(4-Fluorophenyl)propyl]-5-(1-methylpyrazol-4-yl)imidazole
CID 46980420
1H-Pyrazole-3-carboxamide, N-[3-[(6R)-8-amino-5,6-dihydro-6-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]-4-fluorophenyl]-1-(difluoromethyl)-
CID 71449474
6-fluoro-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122186849

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
The IUPAC name of (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one (CID 158706224) is (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one.
What is the SMILES notation for (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
The canonical SMILES for (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one is Cc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.
What is the InChIKey of (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
The InChIKey is VIDVLNKQGXRCRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F4N4O/c1-12(2)20-15(10-26-29(20)17-7-5-16(22)6-8-17)9-18(30)13(3)28-11-19(21(23,24)25)27-14(28)4/h5-8,10-13H,9H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one?
(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one has a molecular weight of 422.43 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one is sourced from PubChem (CID 158706224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).