3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol

C13H17N3O2 — CID 168594834

IUPAC3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol
SMILESCn1cc(-c2cccc(NCC(O)CO)c2)cn1
InChIInChI=1S/C13H17N3O2/c1-16-8-11(6-15-16)10-3-2-4-12(5-10)14-7-13(18)9-17/h2-6,8,13-14,17-18H,7,9H2,1H3
InChIKeyCBTGAIDXTFKYAS-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.85
Rot. Bonds5

About 3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol

3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol (PubChem CID 168594834) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol
PubChem CID168594834
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol
SMILESCn1cc(-c2cccc(NCC(O)CO)c2)cn1
InChIInChI=1S/C13H17N3O2/c1-16-8-11(6-15-16)10-3-2-4-12(5-10)14-7-13(18)9-17/h2-6,8,13-14,17-18H,7,9H2,1H3
InChIKeyCBTGAIDXTFKYAS-UHFFFAOYSA-N
XLogP0.85
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol 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

N-methyl-3-(1-methylpyrazol-4-yl)aniline
CID 106505763
N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide
CID 110477397
methyl N-[3-(1-methylpyrazol-4-yl)phenyl]carbamate
CID 110477766
3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol
CID 168597290
propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate
CID 168596926
N-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 110480979
4-amino-N-[3-(1-methylpyrazol-4-yl)phenyl]butanamide
CID 110479939
N-[3-(1-methylpyrazol-4-yl)phenyl]pyridine-4-carboxamide
CID 110482049
(E)-N-[3-(1-methylpyrazol-4-yl)phenyl]but-2-enamide
CID 110478051
3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol
CID 168593844
N-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)benzamide
CID 110486267

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol (CID 168594834) is 3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol is Cn1cc(-c2cccc(NCC(O)CO)c2)cn1.
What is the InChIKey of 3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol?
The InChIKey is CBTGAIDXTFKYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16-8-11(6-15-16)10-3-2-4-12(5-10)14-7-13(18)9-17/h2-6,8,13-14,17-18H,7,9H2,1H3.
What are the key properties of 3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol?
3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol has a molecular weight of 247.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168594834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).