ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate

C22H24N2O2 — CID 102030318

IUPACethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(C)CC
InChIInChI=1S/C22H24N2O2/c1-4-16(3)21-19(22(25)26-5-2)20(17-12-8-6-9-13-17)23-24(21)18-14-10-7-11-15-18/h6-16H,4-5H2,1-3H3
InChIKeyVEJZZELUVYCLNS-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.23
Rot. Bonds6

About ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate

ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate (PubChem CID 102030318) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate
PubChem CID102030318
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Nameethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(C)CC
InChIInChI=1S/C22H24N2O2/c1-4-16(3)21-19(22(25)26-5-2)20(17-12-8-6-9-13-17)23-24(21)18-14-10-7-11-15-18/h6-16H,4-5H2,1-3H3
InChIKeyVEJZZELUVYCLNS-UHFFFAOYSA-N
XLogP5.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate
CID 12677011
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19473350
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
CID 673680
ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol
CID 156863433
ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate
CID 12525631
N,5-dimethyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473549
5-methyl-1,3-diphenyl-N,N-di(propan-2-yl)pyrazole-4-carboxamide
CID 3079315
ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate
CID 122186186
ethyl 2-(5-chloro-1,3-diphenylpyrazol-4-yl)acetate
CID 54099322
5-methyl-1,3-diphenylpyrazole-4-carboxylate
CID 4739263
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121

Frequently Asked Questions

What is the IUPAC name of ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate (CID 102030318) is ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(C)CC.
What is the InChIKey of ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is VEJZZELUVYCLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-4-16(3)21-19(22(25)26-5-2)20(17-12-8-6-9-13-17)23-24(21)18-14-10-7-11-15-18/h6-16H,4-5H2,1-3H3.
What are the key properties of ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate?
ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 102030318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).