butyl 2-methylpyrazole-3-carboxylate

C9H14N2O2 — CID 58764675

IUPACbutyl 2-methylpyrazole-3-carboxylate
SMILESCCCCOC(=O)c1ccnn1C
InChIInChI=1S/C9H14N2O2/c1-3-4-7-13-9(12)8-5-6-10-11(8)2/h5-6H,3-4,7H2,1-2H3
InChIKeyNHQXKUKNEMLEIF-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.38
Rot. Bonds4

About butyl 2-methylpyrazole-3-carboxylate

butyl 2-methylpyrazole-3-carboxylate (PubChem CID 58764675) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is butyl 2-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-methylpyrazole-3-carboxylate
PubChem CID58764675
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namebutyl 2-methylpyrazole-3-carboxylate
SMILESCCCCOC(=O)c1ccnn1C
InChIInChI=1S/C9H14N2O2/c1-3-4-7-13-9(12)8-5-6-10-11(8)2/h5-6H,3-4,7H2,1-2H3
InChIKeyNHQXKUKNEMLEIF-UHFFFAOYSA-N
XLogP1.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635
fluoro 2-methylpyrazole-3-carboxylate
CID 142292454
tert-butyl 2-methylpyrazole-3-carboxylate
CID 63896646
butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609431
N-(3-aminopropyl)-2-methyl-N-propylpyrazole-3-carboxamide
CID 62921296
decyl 4-amino-1-methylpyrrole-2-carboxylate
CID 63450419
octyl 4-amino-1-methylpyrazole-5-carboxylate
CID 65357273
N-(3-methoxypropyl)-2-methylpyrazole-3-carboxamide
CID 19475749

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylpyrazole-3-carboxylate?
The IUPAC name of butyl 2-methylpyrazole-3-carboxylate (CID 58764675) is butyl 2-methylpyrazole-3-carboxylate.
What is the SMILES notation for butyl 2-methylpyrazole-3-carboxylate?
The canonical SMILES for butyl 2-methylpyrazole-3-carboxylate is CCCCOC(=O)c1ccnn1C.
What is the InChIKey of butyl 2-methylpyrazole-3-carboxylate?
The InChIKey is NHQXKUKNEMLEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-7-13-9(12)8-5-6-10-11(8)2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of butyl 2-methylpyrazole-3-carboxylate?
butyl 2-methylpyrazole-3-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylpyrazole-3-carboxylate is sourced from PubChem (CID 58764675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).