4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole

C9H13N3O — CID 83914934

IUPAC4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole
SMILESCC(C)Cc1c(N=C=O)cnn1C
InChIInChI=1S/C9H13N3O/c1-7(2)4-9-8(10-6-13)5-11-12(9)3/h5,7H,4H2,1-3H3
InChIKeyQGKBXPWGXDAACF-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.59
Rot. Bonds3

About 4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole

4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole (PubChem CID 83914934) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole.

Molecular Properties

Compound Name4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole
PubChem CID83914934
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole
SMILESCC(C)Cc1c(N=C=O)cnn1C
InChIInChI=1S/C9H13N3O/c1-7(2)4-9-8(10-6-13)5-11-12(9)3/h5,7H,4H2,1-3H3
InChIKeyQGKBXPWGXDAACF-UHFFFAOYSA-N
XLogP1.59
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(propan-2-yl)-1H-pyrazole
CID 12251378
5-cyclopropyl-1-methyl-1H-pyrazole
CID 25247754
1-methyl-3-(propan-2-yl)-1H-pyrazol-4-amine
CID 66009951
5-cyclopropyl-1-methyl-1H-pyrazol-4-amine
CID 66439808
1-Methyl-5-t-butylpyrazole
CID 145634
5-cyclopropyl-1-(propan-2-yl)-1H-pyrazol-4-amine
CID 19620129
5-Cyclopropyl-1-(1-methylpropyl)-1H-pyrazol-4-amine
CID 19620130
1-butyl-5-(propan-2-yl)-1H-pyrazol-4-amine
CID 66440829
1-butyl-5-ethyl-1H-pyrazol-4-amine
CID 66440830
5-ethyl-1-(pentan-3-yl)-1H-pyrazol-4-amine
CID 66441235
1-(3-methylbutyl)-5-(propan-2-yl)-1H-pyrazol-4-amine
CID 66441838
5-ethyl-1-(3-methylbutyl)-1H-pyrazol-4-amine
CID 66441839

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole?
The IUPAC name of 4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole (CID 83914934) is 4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole.
What is the SMILES notation for 4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole?
The canonical SMILES for 4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole is CC(C)Cc1c(N=C=O)cnn1C.
What is the InChIKey of 4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole?
The InChIKey is QGKBXPWGXDAACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-7(2)4-9-8(10-6-13)5-11-12(9)3/h5,7H,4H2,1-3H3.
What are the key properties of 4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole?
4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole has a molecular weight of 179.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-methyl-5-(2-methylpropyl)pyrazole is sourced from PubChem (CID 83914934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).