ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate

C16H20N2O2 — CID 75357945

IUPACethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1
InChIInChI=1S/C16H20N2O2/c1-4-20-16(19)15-10-14(17-18-15)13-7-5-12(6-8-13)9-11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,17,18)
InChIKeyWFVZWAOUTRTAGM-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.45
Rot. Bonds5

About ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate

ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 75357945) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
PubChem CID75357945
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1
InChIInChI=1S/C16H20N2O2/c1-4-20-16(19)15-10-14(17-18-15)13-7-5-12(6-8-13)9-11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,17,18)
InChIKeyWFVZWAOUTRTAGM-UHFFFAOYSA-N
XLogP3.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
ethyl 3-(2-methylpyrimidin-5-yl)-1H-pyrazole-5-carboxylate
CID 135319051
ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate
CID 75357944
ethyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
CID 165461517
ethyl 3-[4-[(4-methylbenzoyl)amino]phenyl]-1H-pyrazole-5-carboxylate
CID 56675418
3-[4-(2-hydroxypropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117367670
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818490
(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607819
ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 71087899
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate (CID 75357945) is ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1.
What is the InChIKey of ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is WFVZWAOUTRTAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-20-16(19)15-10-14(17-18-15)13-7-5-12(6-8-13)9-11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,17,18).
What are the key properties of ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate?
ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 75357945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).