2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol

C9H6ClF2N3O — CID 117366441

IUPAC2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol
SMILESNc1[nH]ncc1-c1c(O)c(Cl)cc(F)c1F
InChIInChI=1S/C9H6ClF2N3O/c10-4-1-5(11)7(12)6(8(4)16)3-2-14-15-9(3)13/h1-2,16H,(H3,13,14,15)
InChIKeyRQSHDLLUTIEXRW-UHFFFAOYSA-N
MW245.62 g/mol
LogP2.30
Rot. Bonds1

About 2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol

2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol (PubChem CID 117366441) has the molecular formula C9H6ClF2N3O and a molecular weight of 245.62 g/mol. Its IUPAC name is 2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol.

Molecular Properties

Compound Name2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol
PubChem CID117366441
Molecular FormulaC9H6ClF2N3O
Molecular Weight245.62 g/mol
Exact Mass245.02
IUPAC Name2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol
SMILESNc1[nH]ncc1-c1c(O)c(Cl)cc(F)c1F
InChIInChI=1S/C9H6ClF2N3O/c10-4-1-5(11)7(12)6(8(4)16)3-2-14-15-9(3)13/h1-2,16H,(H3,13,14,15)
InChIKeyRQSHDLLUTIEXRW-UHFFFAOYSA-N
XLogP2.30
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol?
The IUPAC name of 2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol (CID 117366441) is 2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol.
What is the SMILES notation for 2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol?
The canonical SMILES for 2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol is Nc1[nH]ncc1-c1c(O)c(Cl)cc(F)c1F.
What is the InChIKey of 2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol?
The InChIKey is RQSHDLLUTIEXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N3O/c10-4-1-5(11)7(12)6(8(4)16)3-2-14-15-9(3)13/h1-2,16H,(H3,13,14,15).
What are the key properties of 2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol?
2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol has a molecular weight of 245.62 g/mol, XLogP of 2.30, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1H-pyrazol-4-yl)-6-chloro-3,4-difluorophenol is sourced from PubChem (CID 117366441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).