4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole

C12H11N3O — CID 83916996

IUPAC4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole
SMILESCc1ccc(-c2c(N=C=O)cnn2C)cc1
InChIInChI=1S/C12H11N3O/c1-9-3-5-10(6-4-9)12-11(13-8-16)7-14-15(12)2/h3-7H,1-2H3
InChIKeyKYLHBBPCXGIVAP-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.36
Rot. Bonds2

About 4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole

4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole (PubChem CID 83916996) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole.

Molecular Properties

Compound Name4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole
PubChem CID83916996
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole
SMILESCc1ccc(-c2c(N=C=O)cnn2C)cc1
InChIInChI=1S/C12H11N3O/c1-9-3-5-10(6-4-9)12-11(13-8-16)7-14-15(12)2/h3-7H,1-2H3
InChIKeyKYLHBBPCXGIVAP-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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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole?
The IUPAC name of 4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole (CID 83916996) is 4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole.
What is the SMILES notation for 4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole?
The canonical SMILES for 4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole is Cc1ccc(-c2c(N=C=O)cnn2C)cc1.
What is the InChIKey of 4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole?
The InChIKey is KYLHBBPCXGIVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9-3-5-10(6-4-9)12-11(13-8-16)7-14-15(12)2/h3-7H,1-2H3.
What are the key properties of 4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole?
4-isocyanato-1-methyl-5-(4-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 4-isocyanato-1-methyl-5-(4-methylphenyl)pyrazole is sourced from PubChem (CID 83916996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).