5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole

C12H11N3O — CID 83917004

IUPAC5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole
SMILESCc1ccccc1-c1cc(N=C=O)n(C)n1
InChIInChI=1S/C12H11N3O/c1-9-5-3-4-6-10(9)11-7-12(13-8-16)15(2)14-11/h3-7H,1-2H3
InChIKeyKJPCWICHGIVTTR-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.36
Rot. Bonds2

About 5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole

5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole (PubChem CID 83917004) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole.

Molecular Properties

Compound Name5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole
PubChem CID83917004
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole
SMILESCc1ccccc1-c1cc(N=C=O)n(C)n1
InChIInChI=1S/C12H11N3O/c1-9-5-3-4-6-10(9)11-7-12(13-8-16)15(2)14-11/h3-7H,1-2H3
InChIKeyKJPCWICHGIVTTR-UHFFFAOYSA-N
XLogP2.36
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.36
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

1,4-diisocyanato-2-(2-methylphenyl)benzene
CID 163207440
5-isocyanato-3-methyl-1-phenylpyrazole
CID 82076309
3-amino-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]propanamide
CID 119340679
(2S)-2-methoxy-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]propanamide
CID 96521758
2-isocyanato-1,7-dimethylindole
CID 83817553
(2S)-2-amino-3-methyl-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]butanamide
CID 120606517
1-butyl-3-(2-methylphenyl)pyrazol-5-amine
CID 61270915
3-amino-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]butanamide
CID 119813507
3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole
CID 169353469
3-(2-methylphenyl)-1-(2-methylpropyl)pyrazol-5-amine
CID 43381407
1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene
CID 141346946
1-methyl-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]-6-oxopyridine-3-carboxamide
CID 95935310

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole?
The IUPAC name of 5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole (CID 83917004) is 5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole.
What is the SMILES notation for 5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole?
The canonical SMILES for 5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole is Cc1ccccc1-c1cc(N=C=O)n(C)n1.
What is the InChIKey of 5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole?
The InChIKey is KJPCWICHGIVTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9-5-3-4-6-10(9)11-7-12(13-8-16)15(2)14-11/h3-7H,1-2H3.
What are the key properties of 5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole?
5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole has a molecular weight of 213.24 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1-methyl-3-(2-methylphenyl)pyrazole is sourced from PubChem (CID 83917004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).