4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid

C10H11N5O3 — CID 167636402

IUPAC4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)cn1.Cn1cc(N=C=O)cn1
InChIInChI=1S/C5H5N3O.C5H6N2O2/c1-8-3-5(2-7-8)6-4-9;1-7-3-4(2-6-7)5(8)9/h2-3H,1H3;2-3H,1H3,(H,8,9)
InChIKeyONPOFGMNRSHLDK-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.51
Rot. Bonds2

About 4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid

4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid (PubChem CID 167636402) has the molecular formula C10H11N5O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid
PubChem CID167636402
Molecular FormulaC10H11N5O3
Molecular Weight249.23 g/mol
Exact Mass249.09
IUPAC Name4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)cn1.Cn1cc(N=C=O)cn1
InChIInChI=1S/C5H5N3O.C5H6N2O2/c1-8-3-5(2-7-8)6-4-9;1-7-3-4(2-6-7)5(8)9/h2-3H,1H3;2-3H,1H3,(H,8,9)
InChIKeyONPOFGMNRSHLDK-UHFFFAOYSA-N
XLogP0.51
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(trideuteriomethyl)pyrazole-4-carboxylic acid
CID 167738490
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
1-methylpyrazole-4-carboxylate
CID 6979031
2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one
CID 127017336
4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid
CID 95732758
[N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid
CID 136607409
2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile
CID 60692955
(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 61143521
fluoromethane;1-methylpyrazole-4-carboxamide
CID 158051819
2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid
CID 79728820
1-(1-methylpyrazol-4-yl)but-3-yn-1-one
CID 65195300
2-methyl-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 79190260

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid (CID 167636402) is 4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)cn1.Cn1cc(N=C=O)cn1.
What is the InChIKey of 4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid?
The InChIKey is ONPOFGMNRSHLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O.C5H6N2O2/c1-8-3-5(2-7-8)6-4-9;1-7-3-4(2-6-7)5(8)9/h2-3H,1H3;2-3H,1H3,(H,8,9).
What are the key properties of 4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid?
4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 167636402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).