[5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate

C14H16N2O2 — CID 176809773

IUPAC[5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate
SMILESCC(C)Cc1cc(OC=O)nn1-c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-11(2)8-13-9-14(18-10-17)15-16(13)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
InChIKeyWHUJQWZBGAWXRY-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.61
Rot. Bonds5

About [5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate

[5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate (PubChem CID 176809773) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is [5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate.

Molecular Properties

Compound Name[5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate
PubChem CID176809773
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name[5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate
SMILESCC(C)Cc1cc(OC=O)nn1-c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-11(2)8-13-9-14(18-10-17)15-16(13)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
InChIKeyWHUJQWZBGAWXRY-UHFFFAOYSA-N
XLogP2.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,5-diphenylpyrazol-3-yl) formate
CID 91229839
1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde
CID 118512828
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-1-phenylmethanesulfonamide
CID 118512852
5-ethyl-1-phenylpyrazole-3-carbaldehyde
CID 115021958
1-(2-methylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82089543
1-(3,4-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093379
1-(2,6-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093384
[5-(2-methylpropyl)-2-pyridinyl] formate
CID 172512875
2-[methyl-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]amino]-N-(2-phenylethyl)acetamide
CID 155815083
2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine
CID 68976732
(1S,5R)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 155813550
N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide
CID 151912303

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate?
The IUPAC name of [5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate (CID 176809773) is [5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate.
What is the SMILES notation for [5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate?
The canonical SMILES for [5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate is CC(C)Cc1cc(OC=O)nn1-c1ccccc1.
What is the InChIKey of [5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate?
The InChIKey is WHUJQWZBGAWXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11(2)8-13-9-14(18-10-17)15-16(13)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3.
What are the key properties of [5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate?
[5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate has a molecular weight of 244.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-1-phenylpyrazol-3-yl] formate is sourced from PubChem (CID 176809773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).