methyl 5-butyl-1-phenylpyrazole-4-carboxylate

C15H18N2O2 — CID 129024487

IUPACmethyl 5-butyl-1-phenylpyrazole-4-carboxylate
SMILESCCCCc1c(C(=O)OC)cnn1-c1ccccc1
InChIInChI=1S/C15H18N2O2/c1-3-4-10-14-13(15(18)19-2)11-16-17(14)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyBTBKLGGMIUGJHY-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.00
Rot. Bonds5

About methyl 5-butyl-1-phenylpyrazole-4-carboxylate

methyl 5-butyl-1-phenylpyrazole-4-carboxylate (PubChem CID 129024487) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 5-butyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-1-phenylpyrazole-4-carboxylate
PubChem CID129024487
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl 5-butyl-1-phenylpyrazole-4-carboxylate
SMILESCCCCc1c(C(=O)OC)cnn1-c1ccccc1
InChIInChI=1S/C15H18N2O2/c1-3-4-10-14-13(15(18)19-2)11-16-17(14)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyBTBKLGGMIUGJHY-UHFFFAOYSA-N
XLogP3.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-4-carboxylate
CID 91654872
methyl 4,5-dimethoxy-2-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoate
CID 2811265
ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
CID 71567359
5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid
CID 82361240
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate
CID 135781475
N-[2-(3-methoxyphenyl)ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide
CID 91554312
5-ethyl-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82361151
prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate
CID 10860542
5-methyl-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 34317853
N-(1-methyl-3-phenylpyrazol-5-yl)-1-phenyl-5-propylpyrazole-4-carboxamide
CID 2815260
(E)-3-(1-phenyl-5-propylpyrazol-4-yl)but-2-en-1-ol
CID 70328749

Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-butyl-1-phenylpyrazole-4-carboxylate (CID 129024487) is methyl 5-butyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-butyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-butyl-1-phenylpyrazole-4-carboxylate is CCCCc1c(C(=O)OC)cnn1-c1ccccc1.
What is the InChIKey of methyl 5-butyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is BTBKLGGMIUGJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-4-10-14-13(15(18)19-2)11-16-17(14)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of methyl 5-butyl-1-phenylpyrazole-4-carboxylate?
methyl 5-butyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 129024487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).