1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol

C11H8Cl3F2N3O — CID 57162197

IUPAC1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol
SMILESNc1cc(-c2n[nH]c(C(O)C(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H8Cl3F2N3O/c12-4-2-5(13)6(17)1-3(4)8-7(14)9(19-18-8)10(20)11(15)16/h1-2,10-11,20H,17H2,(H,18,19)
InChIKeyCBHLABZKZMYSQF-UHFFFAOYSA-N
MW342.56 g/mol
LogP3.92
Rot. Bonds3

About 1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol

1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol (PubChem CID 57162197) has the molecular formula C11H8Cl3F2N3O and a molecular weight of 342.56 g/mol. Its IUPAC name is 1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol
PubChem CID57162197
Molecular FormulaC11H8Cl3F2N3O
Molecular Weight342.56 g/mol
Exact Mass340.97
IUPAC Name1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol
SMILESNc1cc(-c2n[nH]c(C(O)C(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H8Cl3F2N3O/c12-4-2-5(13)6(17)1-3(4)8-7(14)9(19-18-8)10(20)11(15)16/h1-2,10-11,20H,17H2,(H,18,19)
InChIKeyCBHLABZKZMYSQF-UHFFFAOYSA-N
XLogP3.92
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol?
The IUPAC name of 1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol (CID 57162197) is 1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol.
What is the SMILES notation for 1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol?
The canonical SMILES for 1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol is Nc1cc(-c2n[nH]c(C(O)C(F)F)c2Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol?
The InChIKey is CBHLABZKZMYSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3F2N3O/c12-4-2-5(13)6(17)1-3(4)8-7(14)9(19-18-8)10(20)11(15)16/h1-2,10-11,20H,17H2,(H,18,19).
What are the key properties of 1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol?
1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol has a molecular weight of 342.56 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-amino-2,4-dichlorophenyl)-4-chloro-1H-pyrazol-5-yl]-2,2-difluoroethanol is sourced from PubChem (CID 57162197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).