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

C27H23FN4O2 — CID 71600723

IUPAC1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccc(F)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C27H23FN4O2/c1-18(33)32-26(16-25(29-32)19-8-12-21(28)13-9-19)24-17-31(22-6-4-3-5-7-22)30-27(24)20-10-14-23(34-2)15-11-20/h3-15,17,26H,16H2,1-2H3
InChIKeyFMGHJDWKQUQEFT-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.38
Rot. Bonds5

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

1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 71600723) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID71600723
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccc(F)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C27H23FN4O2/c1-18(33)32-26(16-25(29-32)19-8-12-21(28)13-9-19)24-17-31(22-6-4-3-5-7-22)30-27(24)20-10-14-23(34-2)15-11-20/h3-15,17,26H,16H2,1-2H3
InChIKeyFMGHJDWKQUQEFT-UHFFFAOYSA-N
XLogP5.38
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,3-diphenylpyrazol-4-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 155811304
1-[(3R)-5-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 40804337
1-[(3S)-5-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 40804336
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
1-[(3R)-5-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41062939
[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485
3-[2-acetyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 170835613
3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 146510925
3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 175667401
[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57394186
3-(4-methoxyphenyl)-4-[(3S)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 40920525
methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
CID 146510942

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone (CID 71600723) is 1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccc(F)cc3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is FMGHJDWKQUQEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-18(33)32-26(16-25(29-32)19-8-12-21(28)13-9-19)24-17-31(22-6-4-3-5-7-22)30-27(24)20-10-14-23(34-2)15-11-20/h3-15,17,26H,16H2,1-2H3.
What are the key properties of 1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 454.51 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 71600723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).