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

C29H28FN5O — CID 155806008

IUPAC1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(F)cc2)CC1c1c(C)nn(-c2ccccc2)c1N(C)Cc1ccccc1
InChIInChI=1S/C29H28FN5O/c1-20-28(27-18-26(32-34(27)21(2)36)23-14-16-24(30)17-15-23)29(33(3)19-22-10-6-4-7-11-22)35(31-20)25-12-8-5-9-13-25/h4-17,27H,18-19H2,1-3H3
InChIKeyKOUZUFCQCSSVOI-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.65
Rot. Bonds6

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

1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 155806008) has the molecular formula C29H28FN5O and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID155806008
Molecular FormulaC29H28FN5O
Molecular Weight481.58 g/mol
Exact Mass481.23
IUPAC Name1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(F)cc2)CC1c1c(C)nn(-c2ccccc2)c1N(C)Cc1ccccc1
InChIInChI=1S/C29H28FN5O/c1-20-28(27-18-26(32-34(27)21(2)36)23-14-16-24(30)17-15-23)29(33(3)19-22-10-6-4-7-11-22)35(31-20)25-12-8-5-9-13-25/h4-17,27H,18-19H2,1-3H3
InChIKeyKOUZUFCQCSSVOI-UHFFFAOYSA-N
XLogP5.65
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 155806008) is 1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(F)cc2)CC1c1c(C)nn(-c2ccccc2)c1N(C)Cc1ccccc1.
What is the InChIKey of 1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KOUZUFCQCSSVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O/c1-20-28(27-18-26(32-34(27)21(2)36)23-14-16-24(30)17-15-23)29(33(3)19-22-10-6-4-7-11-22)35(31-20)25-12-8-5-9-13-25/h4-17,27H,18-19H2,1-3H3.
What are the key properties of 1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 481.58 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 155806008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).