1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine

C13H14N4O — CID 158935224

IUPAC1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(OC)cc2)nn(CC)c1N
InChIInChI=1S/C13H14N4O/c1-4-17-13(14)12(15-2)11(16-17)9-5-7-10(18-3)8-6-9/h5-8H,4,14H2,1,3H3
InChIKeyOPCQGZKXGHNIMZ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.71
Rot. Bonds3

About 1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine

1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine (PubChem CID 158935224) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine
PubChem CID158935224
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(OC)cc2)nn(CC)c1N
InChIInChI=1S/C13H14N4O/c1-4-17-13(14)12(15-2)11(16-17)9-5-7-10(18-3)8-6-9/h5-8H,4,14H2,1,3H3
InChIKeyOPCQGZKXGHNIMZ-UHFFFAOYSA-N
XLogP2.71
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-5-(4-methoxyphenyl)pyrazol-4-amine
CID 105471347
1-ethyl-5-(4-methoxyphenyl)triazol-4-amine
CID 105472459
4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole
CID 71126308
1-ethyl-3,5-bis(4-methoxyphenyl)-1,2,4-triazol-4-ium-4-amine
CID 158695674
[1-ethyl-3-(4-methoxyphenyl)pyrazol-5-yl]methanamine
CID 84761591
2-amino-4-(4-methoxyphenyl)-1-methyl-5-sulfonatosulfanylimidazole
CID 102148462
5-(4-methoxyphenyl)-3-methyltriazol-4-amine
CID 83638320
4-(4-methoxyphenyl)-2-methyl-5-propyltriazole
CID 70307884
3-butyl-5-(4-methoxyphenyl)-2-methylimidazol-4-amine
CID 55047732
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
7-amino-2-(cyanomethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile
CID 134126134
2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine
CID 162403536

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine?
The IUPAC name of 1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine (CID 158935224) is 1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine.
What is the SMILES notation for 1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine?
The canonical SMILES for 1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine is [C-]#[N+]c1c(-c2ccc(OC)cc2)nn(CC)c1N.
What is the InChIKey of 1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine?
The InChIKey is OPCQGZKXGHNIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-4-17-13(14)12(15-2)11(16-17)9-5-7-10(18-3)8-6-9/h5-8H,4,14H2,1,3H3.
What are the key properties of 1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine?
1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine has a molecular weight of 242.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-isocyano-3-(4-methoxyphenyl)pyrazol-5-amine is sourced from PubChem (CID 158935224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).