4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine

C13H13N3O — CID 90298633

IUPAC4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine
SMILESC#Cc1cnn(C)c1NOCc1ccccc1
InChIInChI=1S/C13H13N3O/c1-3-12-9-14-16(2)13(12)15-17-10-11-7-5-4-6-8-11/h1,4-9,15H,10H2,2H3
InChIKeyIMNJBSKSZSBMMM-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.95
Rot. Bonds4

About 4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine

4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine (PubChem CID 90298633) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine.

Molecular Properties

Compound Name4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine
PubChem CID90298633
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine
SMILESC#Cc1cnn(C)c1NOCc1ccccc1
InChIInChI=1S/C13H13N3O/c1-3-12-9-14-16(2)13(12)15-17-10-11-7-5-4-6-8-11/h1,4-9,15H,10H2,2H3
InChIKeyIMNJBSKSZSBMMM-UHFFFAOYSA-N
XLogP1.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-Amino-1-methylpyrazol-4-yl)-(2-fluorophenyl)methanol
CID 65361873
(5-Amino-1-methylpyrazol-4-yl)-(4-fluorophenyl)methanol
CID 65362025
(5-Amino-1-methylpyrazol-4-yl)-(3-fluorophenyl)methanol
CID 65362089
1-(1-ethoxyethyl)-4-(phenylethynyl)-1H-pyrazol-5-amine
CID 86717262
benzyl N-(4-ethynyl-1-methyl-1H-pyrazol-5-yl)carbamate
CID 90298536
[(1R)-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
CID 90298876
4-bromo-1-methyl-N-phenylmethoxypyrazol-5-amine
CID 90298919
4-ethynyl-N-phenylmethoxy-1H-pyrazol-5-amine
CID 90299169
benzyl N-(1,4-dimethylpyrazol-5-yl)carbamate
CID 123492885
1-phenylethyl N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
CID 123969819
2-Phenylmethoxypyrazol-3-amine
CID 141134936
1-Phenylmethoxypyrazol-3-amine
CID 141134943

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine?
The IUPAC name of 4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine (CID 90298633) is 4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine.
What is the SMILES notation for 4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine?
The canonical SMILES for 4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine is C#Cc1cnn(C)c1NOCc1ccccc1.
What is the InChIKey of 4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine?
The InChIKey is IMNJBSKSZSBMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-3-12-9-14-16(2)13(12)15-17-10-11-7-5-4-6-8-11/h1,4-9,15H,10H2,2H3.
What are the key properties of 4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine?
4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine has a molecular weight of 227.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methyl-N-phenylmethoxypyrazol-5-amine is sourced from PubChem (CID 90298633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).