1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C30H33FN4O4 — CID 93228945

IUPAC1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c([C@@H]2CC(c3ccccc3OC)=NN2C(=O)CN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C30H33FN4O4/c1-37-21-12-13-29(39-3)23(18-21)27-19-25(22-8-4-7-11-28(22)38-2)32-35(27)30(36)20-33-14-16-34(17-15-33)26-10-6-5-9-24(26)31/h4-13,18,27H,14-17,19-20H2,1-3H3/t27-/m0/s1
InChIKeyFQQUWVYBSPGOIN-MHZLTWQESA-N
MW532.62 g/mol
LogP4.35
Rot. Bonds8

About 1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 93228945) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is 1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID93228945
Molecular FormulaC30H33FN4O4
Molecular Weight532.62 g/mol
Exact Mass532.25
IUPAC Name1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c([C@@H]2CC(c3ccccc3OC)=NN2C(=O)CN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C30H33FN4O4/c1-37-21-12-13-29(39-3)23(18-21)27-19-25(22-8-4-7-11-28(22)38-2)32-35(27)30(36)20-33-14-16-34(17-15-33)26-10-6-5-9-24(26)31/h4-13,18,27H,14-17,19-20H2,1-3H3/t27-/m0/s1
InChIKeyFQQUWVYBSPGOIN-MHZLTWQESA-N
XLogP4.35
TPSA66.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 98401775
1-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228944
1-[5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 42845184
1-[3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46030714
1-[3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 46030409
1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 93226732
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229593
1-[5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031267
2-(4-benzylpiperazin-1-yl)-1-[3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031024
1-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227728
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46031238
1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93134075

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 93228945) is 1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is COc1ccc(OC)c([C@@H]2CC(c3ccccc3OC)=NN2C(=O)CN2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of 1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is FQQUWVYBSPGOIN-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-37-21-12-13-29(39-3)23(18-21)27-19-25(22-8-4-7-11-28(22)38-2)32-35(27)30(36)20-33-14-16-34(17-15-33)26-10-6-5-9-24(26)31/h4-13,18,27H,14-17,19-20H2,1-3H3/t27-/m0/s1.
What are the key properties of 1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 532.62 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 93228945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).