[4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C29H31FN4O2 — CID 164618519

IUPAC[4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIInChI=1S/C29H31FN4O2/c1-20-6-4-5-7-24(20)26-19-27(22-10-13-28(36-3)25(30)18-22)34(31-26)23-11-8-21(9-12-23)29(35)33-16-14-32(2)15-17-33/h4-13,18,27H,14-17,19H2,1-3H3
InChIKeyYKESFJBBYRLROW-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.89
Rot. Bonds5

About [4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 164618519) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is [4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID164618519
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name[4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIInChI=1S/C29H31FN4O2/c1-20-6-4-5-7-24(20)26-19-27(22-10-13-28(36-3)25(30)18-22)34(31-26)23-11-8-21(9-12-23)29(35)33-16-14-32(2)15-17-33/h4-13,18,27H,14-17,19H2,1-3H3
InChIKeyYKESFJBBYRLROW-UHFFFAOYSA-N
XLogP4.89
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-(4-Methoxy-phenyl)-3-phenyl-4,5-dihydro-pyrazol-1-YL)-benzoic acid
CID 5181298
[4-[5-Tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164622052
4-[5-(4-Methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 4609705
2-(2-fluorophenyl)-5-{[4-(methoxy)phenyl]methyl}-2,5-dihydro-3H-pyrazolo[4,3-c]quinolin-3-one
CID 52914154
N-[3-[1-[3-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 57399487
4-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-2-methyl-1(2H)-phthalazinone
CID 2174323
4-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide
CID 2952426
4-{[4-(2-fluorophenyl)piperazin-1-yl]carbonyl}-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 3242693
4-[(4-benzylpiperazin-1-yl)carbonyl]-2-(3-methoxyphenyl)phthalazin-1(2H)-one
CID 3367257
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]-2-oxoethyl}-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 4229930
2-(4-Ethoxyphenyl)-4-(4-ethylpiperazine-1-carbonyl)phthalazin-1-one
CID 9550771
2-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-4-p-tolylphthalazin-1(2H)-one
CID 44410947

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 164618519) is [4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F.
What is the InChIKey of [4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YKESFJBBYRLROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-20-6-4-5-7-24(20)26-19-27(22-10-13-28(36-3)25(30)18-22)34(31-26)23-11-8-21(9-12-23)29(35)33-16-14-32(2)15-17-33/h4-13,18,27H,14-17,19H2,1-3H3.
What are the key properties of [4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 486.59 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 164618519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).