dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate

C22H22N2O4 — CID 146247812

IUPACdibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
SMILESCC(C)n1nc(C(=O)OCc2ccccc2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-16(2)24-20(22(26)28-15-18-11-7-4-8-12-18)13-19(23-24)21(25)27-14-17-9-5-3-6-10-17/h3-13,16H,14-15H2,1-2H3
InChIKeyNBMIMRMMWBAKLE-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.18
Rot. Bonds7

About dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate

dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate (PubChem CID 146247812) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
PubChem CID146247812
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namedibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
SMILESCC(C)n1nc(C(=O)OCc2ccccc2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-16(2)24-20(22(26)28-15-18-11-7-4-8-12-18)13-19(23-24)21(25)27-14-17-9-5-3-6-10-17/h3-13,16H,14-15H2,1-2H3
InChIKeyNBMIMRMMWBAKLE-UHFFFAOYSA-N
XLogP4.18
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218592
ethyl 1-[1-oxo-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate
CID 58646689
benzyl 1-bromoimidazole-4-carboxylate;hydrochloride
CID 174764433
benzyl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499261
phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117218497
benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate
CID 170055458
benzyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate
CID 167031341
benzyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907534
dibenzyl triazole-1,5-dicarboxylate
CID 170210626
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
CID 139186683

Frequently Asked Questions

What is the IUPAC name of dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate?
The IUPAC name of dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate (CID 146247812) is dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate?
The canonical SMILES for dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate is CC(C)n1nc(C(=O)OCc2ccccc2)cc1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate?
The InChIKey is NBMIMRMMWBAKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-16(2)24-20(22(26)28-15-18-11-7-4-8-12-18)13-19(23-24)21(25)27-14-17-9-5-3-6-10-17/h3-13,16H,14-15H2,1-2H3.
What are the key properties of dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate?
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate has a molecular weight of 378.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate is sourced from PubChem (CID 146247812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).