3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol

C12H14ClN3O2 — CID 168596526

IUPAC3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol
SMILESOCC(O)CNc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C12H14ClN3O2/c13-11-6-9(14-7-10(18)8-17)2-3-12(11)16-5-1-4-15-16/h1-6,10,14,17-18H,7-8H2
InChIKeyCACSPLJZQRHLQU-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.29
Rot. Bonds5

About 3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol

3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol (PubChem CID 168596526) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol
PubChem CID168596526
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol
SMILESOCC(O)CNc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C12H14ClN3O2/c13-11-6-9(14-7-10(18)8-17)2-3-12(11)16-5-1-4-15-16/h1-6,10,14,17-18H,7-8H2
InChIKeyCACSPLJZQRHLQU-UHFFFAOYSA-N
XLogP1.29
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol
CID 168638319
1-(3,4-dichloroanilino)-3-pyrazol-1-ylpropan-2-ol
CID 60897345
1-(3-chloro-4-pyrazol-1-ylphenyl)propan-2-ol
CID 117345834
3-(3-bromo-4-chloroanilino)propane-1,2-diol
CID 82850538
3-(3-chloro-4-pyrazol-1-ylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859229
1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111474512
2-amino-N-(3-chloro-4-pyrazol-1-ylphenyl)-3-methylpentanamide
CID 119771640
3-(3-chloro-4-pyrazol-1-ylphenyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110929101
2-amino-N-(3-chloro-4-pyrazol-1-ylphenyl)pentanamide;hydrochloride
CID 119316621
1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol
CID 168637936
3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol
CID 168595352
1-(2-chloro-4-fluorophenyl)pyrazole
CID 91212691

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol?
The IUPAC name of 3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol (CID 168596526) is 3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol?
The canonical SMILES for 3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol is OCC(O)CNc1ccc(-n2cccn2)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol?
The InChIKey is CACSPLJZQRHLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-11-6-9(14-7-10(18)8-17)2-3-12(11)16-5-1-4-15-16/h1-6,10,14,17-18H,7-8H2.
What are the key properties of 3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol?
3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol has a molecular weight of 267.72 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol is sourced from PubChem (CID 168596526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).