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

C22H20F2N4O2 — CID 55879541

IUPAC(3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccn(-c4ccccc4F)n3)CC2)cc1F
InChIInChI=1S/C22H20F2N4O2/c1-15-6-7-16(14-18(15)24)21(29)26-10-12-27(13-11-26)22(30)19-8-9-28(25-19)20-5-3-2-4-17(20)23/h2-9,14H,10-13H2,1H3
InChIKeyURVCBAILUUXZBX-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.06
Rot. Bonds3

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

(3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 55879541) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID55879541
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name(3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccn(-c4ccccc4F)n3)CC2)cc1F
InChIInChI=1S/C22H20F2N4O2/c1-15-6-7-16(14-18(15)24)21(29)26-10-12-27(13-11-26)22(30)19-8-9-28(25-19)20-5-3-2-4-17(20)23/h2-9,14H,10-13H2,1H3
InChIKeyURVCBAILUUXZBX-UHFFFAOYSA-N
XLogP3.06
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-fluoro-4-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55649494
[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 87028582
[1-(2-fluorophenyl)pyrazol-3-yl]-piperazin-1-ylmethanone
CID 119400311
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 91653040
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 124589136
[(3S)-3-aminopyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 124574217
1-[1-(2-fluorophenyl)pyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118645
[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 97006193
6-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-2-propylpyridazin-3-one
CID 55879910
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
[1-(2-fluorophenyl)pyrazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119487860

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone (CID 55879541) is (3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3ccn(-c4ccccc4F)n3)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is URVCBAILUUXZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-15-6-7-16(14-18(15)24)21(29)26-10-12-27(13-11-26)22(30)19-8-9-28(25-19)20-5-3-2-4-17(20)23/h2-9,14H,10-13H2,1H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 410.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55879541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).