2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol

C12H16N4O — CID 23496372

IUPAC2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol
SMILESCc1ccc(-c2nn(CCO)c(N)c2N)cc1
InChIInChI=1S/C12H16N4O/c1-8-2-4-9(5-3-8)11-10(13)12(14)16(15-11)6-7-17/h2-5,17H,6-7,13-14H2,1H3
InChIKeyRPWTWKRKLFNFQC-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.02
Rot. Bonds3

About 2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol

2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol (PubChem CID 23496372) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol
PubChem CID23496372
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol
SMILESCc1ccc(-c2nn(CCO)c(N)c2N)cc1
InChIInChI=1S/C12H16N4O/c1-8-2-4-9(5-3-8)11-10(13)12(14)16(15-11)6-7-17/h2-5,17H,6-7,13-14H2,1H3
InChIKeyRPWTWKRKLFNFQC-UHFFFAOYSA-N
XLogP1.02
TPSA90.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol (CID 23496372) is 2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol is Cc1ccc(-c2nn(CCO)c(N)c2N)cc1.
What is the InChIKey of 2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol?
The InChIKey is RPWTWKRKLFNFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8-2-4-9(5-3-8)11-10(13)12(14)16(15-11)6-7-17/h2-5,17H,6-7,13-14H2,1H3.
What are the key properties of 2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol?
2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol has a molecular weight of 232.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-diamino-3-(4-methylphenyl)pyrazol-1-yl]ethanol is sourced from PubChem (CID 23496372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).