methyl 5-butyl-1H-pyrazole-3-carboxylate

C9H14N2O2 — CID 82634404

IUPACmethyl 5-butyl-1H-pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OC)n[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-4-5-7-6-8(11-10-7)9(12)13-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyDOQPSJCTMXYQBX-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.54
Rot. Bonds4

About methyl 5-butyl-1H-pyrazole-3-carboxylate

methyl 5-butyl-1H-pyrazole-3-carboxylate (PubChem CID 82634404) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 5-butyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-1H-pyrazole-3-carboxylate
PubChem CID82634404
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 5-butyl-1H-pyrazole-3-carboxylate
SMILESCCCCc1cc(C(=O)OC)n[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-4-5-7-6-8(11-10-7)9(12)13-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyDOQPSJCTMXYQBX-UHFFFAOYSA-N
XLogP1.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-ethyl-1H-pyrazole-3-carboxylate
CID 43428294
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029
methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate
CID 59568452
ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate
CID 54326047
methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate
CID 137425461
N-pentyl-5-propyl-1H-pyrazole-3-carboxamide
CID 36701505
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55546370
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55601702
5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid
CID 58810604
5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid
CID 158527865
acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 164570952
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55563304

Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-butyl-1H-pyrazole-3-carboxylate (CID 82634404) is methyl 5-butyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-butyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-butyl-1H-pyrazole-3-carboxylate is CCCCc1cc(C(=O)OC)n[nH]1.
What is the InChIKey of methyl 5-butyl-1H-pyrazole-3-carboxylate?
The InChIKey is DOQPSJCTMXYQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-7-6-8(11-10-7)9(12)13-2/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of methyl 5-butyl-1H-pyrazole-3-carboxylate?
methyl 5-butyl-1H-pyrazole-3-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 82634404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).