(4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

C25H29N3O3 — CID 36670453

IUPAC(4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H29N3O3/c1-17(2)16-28-19(4)23(18(3)27-28)14-15-24(29)31-22-12-10-21(11-13-22)26-25(30)20-8-6-5-7-9-20/h5-13,17H,14-16H2,1-4H3,(H,26,30)
InChIKeyUCTIPMQGKVHTRD-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.95
Rot. Bonds8

About (4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

(4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (PubChem CID 36670453) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Name(4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
PubChem CID36670453
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H29N3O3/c1-17(2)16-28-19(4)23(18(3)27-28)14-15-24(29)31-22-12-10-21(11-13-22)26-25(30)20-8-6-5-7-9-20/h5-13,17H,14-16H2,1-4H3,(H,26,30)
InChIKeyUCTIPMQGKVHTRD-UHFFFAOYSA-N
XLogP4.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 86956368
N'-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-4-ethoxybenzohydrazide
CID 9086483
3-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]benzamide
CID 51237592
N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide
CID 52702467
methyl N-[4-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]carbamate
CID 55732390
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]propanamide
CID 52663082
[4-(phenylcarbamoyl)phenyl] 3-(4-propan-2-ylphenyl)propanoate
CID 19221621
N'-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-4-fluorobenzohydrazide
CID 46664095
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46648363
N-(3-acetamido-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37067897
2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid
CID 119196717
N-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37314274

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The IUPAC name of (4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (CID 36670453) is (4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for (4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The canonical SMILES for (4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is Cc1nn(CC(C)C)c(C)c1CCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The InChIKey is UCTIPMQGKVHTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(2)16-28-19(4)23(18(3)27-28)14-15-24(29)31-22-12-10-21(11-13-22)26-25(30)20-8-6-5-7-9-20/h5-13,17H,14-16H2,1-4H3,(H,26,30).
What are the key properties of (4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
(4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate has a molecular weight of 419.53 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 36670453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).