[3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate

C9H14N2O2 — CID 174490934

IUPAC[3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate
SMILESCc1nn(CC(C)C)cc1OC=O
InChIInChI=1S/C9H14N2O2/c1-7(2)4-11-5-9(13-6-12)8(3)10-11/h5-7H,4H2,1-3H3
InChIKeyHYEAKDPGRHNFDK-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.38
Rot. Bonds4

About [3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate

[3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate (PubChem CID 174490934) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is [3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate.

Molecular Properties

Compound Name[3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate
PubChem CID174490934
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name[3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate
SMILESCc1nn(CC(C)C)cc1OC=O
InChIInChI=1S/C9H14N2O2/c1-7(2)4-11-5-9(13-6-12)8(3)10-11/h5-7H,4H2,1-3H3
InChIKeyHYEAKDPGRHNFDK-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': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate?
The IUPAC name of [3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate (CID 174490934) is [3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate.
What is the SMILES notation for [3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate?
The canonical SMILES for [3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate is Cc1nn(CC(C)C)cc1OC=O.
What is the InChIKey of [3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate?
The InChIKey is HYEAKDPGRHNFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(2)4-11-5-9(13-6-12)8(3)10-11/h5-7H,4H2,1-3H3.
What are the key properties of [3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate?
[3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate 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 [3-methyl-1-(2-methylpropyl)pyrazol-4-yl] formate is sourced from PubChem (CID 174490934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).