[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone

C24H22F4N4O3 — CID 112837424

IUPAC[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cnn(-c4ccccc4F)c3C(F)(F)F)CC2)ccc1C
InChIInChI=1S/C24H22F4N4O3/c1-15-7-8-16(13-20(15)35-2)22(33)30-9-11-31(12-10-30)23(34)17-14-29-32(21(17)24(26,27)28)19-6-4-3-5-18(19)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyLBUOTVRWTCYIHV-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.95
Rot. Bonds4

About [4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone

[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone (PubChem CID 112837424) has the molecular formula C24H22F4N4O3 and a molecular weight of 490.46 g/mol. Its IUPAC name is [4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
PubChem CID112837424
Molecular FormulaC24H22F4N4O3
Molecular Weight490.46 g/mol
Exact Mass490.16
IUPAC Name[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cnn(-c4ccccc4F)c3C(F)(F)F)CC2)ccc1C
InChIInChI=1S/C24H22F4N4O3/c1-15-7-8-16(13-20(15)35-2)22(33)30-9-11-31(12-10-30)23(34)17-14-29-32(21(17)24(26,27)28)19-6-4-3-5-18(19)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyLBUOTVRWTCYIHV-UHFFFAOYSA-N
XLogP3.95
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-fluorophenyl)-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
CID 112815096
[4-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55879028
(2-hydroxyphenyl)-[4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850609
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 112813928
N-butan-2-yl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 112814413
N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 112820675
[4-(3,5-difluorobenzoyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 55808045
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119376801
1-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 112829603
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 51113786
N-(2-fluorophenyl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 78898984

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone?
The IUPAC name of [4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone (CID 112837424) is [4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone.
What is the SMILES notation for [4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone?
The canonical SMILES for [4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone is COc1cc(C(=O)N2CCN(C(=O)c3cnn(-c4ccccc4F)c3C(F)(F)F)CC2)ccc1C.
What is the InChIKey of [4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone?
The InChIKey is LBUOTVRWTCYIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O3/c1-15-7-8-16(13-20(15)35-2)22(33)30-9-11-31(12-10-30)23(34)17-14-29-32(21(17)24(26,27)28)19-6-4-3-5-18(19)25/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone?
[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone has a molecular weight of 490.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone is sourced from PubChem (CID 112837424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).