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

C32H25FN4O2 — CID 71594534

IUPAC[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C32H25FN4O2/c1-39-27-18-14-22(15-19-27)29-20-30(37(34-29)32(38)24-8-4-2-5-9-24)28-21-36(26-10-6-3-7-11-26)35-31(28)23-12-16-25(33)17-13-23/h2-19,21,30H,20H2,1H3
InChIKeyILTDJBBTMZXEME-UHFFFAOYSA-N
MW516.58 g/mol
LogP6.68
Rot. Bonds6

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

[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 71594534) has the molecular formula C32H25FN4O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID71594534
Molecular FormulaC32H25FN4O2
Molecular Weight516.58 g/mol
Exact Mass516.20
IUPAC Name[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C32H25FN4O2/c1-39-27-18-14-22(15-19-27)29-20-30(37(34-29)32(38)24-8-4-2-5-9-24)28-21-36(26-10-6-3-7-11-26)35-31(28)23-12-16-25(33)17-13-23/h2-19,21,30H,20H2,1H3
InChIKeyILTDJBBTMZXEME-UHFFFAOYSA-N
XLogP6.68
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 71594534) is [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1.
What is the InChIKey of [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is ILTDJBBTMZXEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O2/c1-39-27-18-14-22(15-19-27)29-20-30(37(34-29)32(38)24-8-4-2-5-9-24)28-21-36(26-10-6-3-7-11-26)35-31(28)23-12-16-25(33)17-13-23/h2-19,21,30H,20H2,1H3.
What are the key properties of [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 516.58 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 71594534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).