[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate

C25H30N2O2 — CID 42728168

IUPAC[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate
SMILESCc1cccc(-n2nc(-c3ccccc3)cc2OC(=O)CC(C)CC(C)(C)C)c1
InChIInChI=1S/C25H30N2O2/c1-18-10-9-13-21(14-18)27-23(16-22(26-27)20-11-7-6-8-12-20)29-24(28)15-19(2)17-25(3,4)5/h6-14,16,19H,15,17H2,1-5H3
InChIKeyADOJEZUBXVUNGL-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.22
Rot. Bonds6

About [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate

[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate (PubChem CID 42728168) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate
PubChem CID42728168
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate
SMILESCc1cccc(-n2nc(-c3ccccc3)cc2OC(=O)CC(C)CC(C)(C)C)c1
InChIInChI=1S/C25H30N2O2/c1-18-10-9-13-21(14-18)27-23(16-22(26-27)20-11-7-6-8-12-20)29-24(28)15-19(2)17-25(3,4)5/h6-14,16,19H,15,17H2,1-5H3
InChIKeyADOJEZUBXVUNGL-UHFFFAOYSA-N
XLogP6.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-3-phenyl-N-propan-2-ylpyrazole-5-carboxamide
CID 42758329
N-(3-methylbutan-2-yl)-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide
CID 3975682
(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766
N,N-diethyl-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide
CID 42758335
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
CID 42728052
N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide
CID 3894714
[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate
CID 42726829
[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate
CID 3359862
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
CID 1061718
3-(3-methoxyphenyl)-N-[(2S)-3-methylbutan-2-yl]-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 7361497
3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 812159
N-(2-methoxyethyl)-3,5,5-trimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 42718407

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate?
The IUPAC name of [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate (CID 42728168) is [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate.
What is the SMILES notation for [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate?
The canonical SMILES for [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate is Cc1cccc(-n2nc(-c3ccccc3)cc2OC(=O)CC(C)CC(C)(C)C)c1.
What is the InChIKey of [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate?
The InChIKey is ADOJEZUBXVUNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-18-10-9-13-21(14-18)27-23(16-22(26-27)20-11-7-6-8-12-20)29-24(28)15-19(2)17-25(3,4)5/h6-14,16,19H,15,17H2,1-5H3.
What are the key properties of [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate?
[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate has a molecular weight of 390.53 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate is sourced from PubChem (CID 42728168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).