2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone

C12H16N4O — CID 143934579

IUPAC2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone
SMILESCC1=CC=C(Nc2[nH]ncc2C(=O)CN)CC1
InChIInChI=1S/C12H16N4O/c1-8-2-4-9(5-3-8)15-12-10(7-14-16-12)11(17)6-13/h2,4,7H,3,5-6,13H2,1H3,(H2,14,15,16)
InChIKeyTZRUMZCNICVWLF-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.59
Rot. Bonds4

About 2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone

2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone (PubChem CID 143934579) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone
PubChem CID143934579
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone
SMILESCC1=CC=C(Nc2[nH]ncc2C(=O)CN)CC1
InChIInChI=1S/C12H16N4O/c1-8-2-4-9(5-3-8)15-12-10(7-14-16-12)11(17)6-13/h2,4,7H,3,5-6,13H2,1H3,(H2,14,15,16)
InChIKeyTZRUMZCNICVWLF-UHFFFAOYSA-N
XLogP1.59
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone (CID 143934579) is 2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone is CC1=CC=C(Nc2[nH]ncc2C(=O)CN)CC1.
What is the InChIKey of 2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone?
The InChIKey is TZRUMZCNICVWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8-2-4-9(5-3-8)15-12-10(7-14-16-12)11(17)6-13/h2,4,7H,3,5-6,13H2,1H3,(H2,14,15,16).
What are the key properties of 2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone?
2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone has a molecular weight of 232.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-[(4-methylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 143934579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).