benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate

C24H26N2O2 — CID 163764070

IUPACbenzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)nn1C1CCCCC1
InChIInChI=1S/C24H26N2O2/c1-18-22(24(27)28-17-19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)25-26(18)21-15-9-4-10-16-21/h2-3,5-8,11-14,21H,4,9-10,15-17H2,1H3
InChIKeyMASHEHORLWDAOB-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.72
Rot. Bonds5

About benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate

benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate (PubChem CID 163764070) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate
PubChem CID163764070
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Namebenzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)nn1C1CCCCC1
InChIInChI=1S/C24H26N2O2/c1-18-22(24(27)28-17-19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)25-26(18)21-15-9-4-10-16-21/h2-3,5-8,11-14,21H,4,9-10,15-17H2,1H3
InChIKeyMASHEHORLWDAOB-UHFFFAOYSA-N
XLogP5.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate?
The IUPAC name of benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate (CID 163764070) is benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate is Cc1c(C(=O)OCc2ccccc2)c(-c2ccccc2)nn1C1CCCCC1.
What is the InChIKey of benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate?
The InChIKey is MASHEHORLWDAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-18-22(24(27)28-17-19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)25-26(18)21-15-9-4-10-16-21/h2-3,5-8,11-14,21H,4,9-10,15-17H2,1H3.
What are the key properties of benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate?
benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-cyclohexyl-5-methyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 163764070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).