3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid

C10H5Cl2FN2O2 — CID 117439401

IUPAC3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(Cl)ccc(Cl)c2F)n[nH]1
InChIInChI=1S/C10H5Cl2FN2O2/c11-4-1-2-5(12)9(13)8(4)6-3-7(10(16)17)15-14-6/h1-3H,(H,14,15)(H,16,17)
InChIKeyLUPHSIQAPOWWKM-UHFFFAOYSA-N
MW275.07 g/mol
LogP3.22
Rot. Bonds2

About 3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid

3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117439401) has the molecular formula C10H5Cl2FN2O2 and a molecular weight of 275.07 g/mol. Its IUPAC name is 3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117439401
Molecular FormulaC10H5Cl2FN2O2
Molecular Weight275.07 g/mol
Exact Mass273.97
IUPAC Name3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(Cl)ccc(Cl)c2F)n[nH]1
InChIInChI=1S/C10H5Cl2FN2O2/c11-4-1-2-5(12)9(13)8(4)6-3-7(10(16)17)15-14-6/h1-3H,(H,14,15)(H,16,17)
InChIKeyLUPHSIQAPOWWKM-UHFFFAOYSA-N
XLogP3.22
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136932431
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117443210
3-(3-chloro-6-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117429469
3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117458093
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198
3-(6-chloro-2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117420526
3-(3-bromo-2-fluoro-6-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136966405
3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419215
3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 115111364
3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111306
3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419269

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid (CID 117439401) is 3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2c(Cl)ccc(Cl)c2F)n[nH]1.
What is the InChIKey of 3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is LUPHSIQAPOWWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2FN2O2/c11-4-1-2-5(12)9(13)8(4)6-3-7(10(16)17)15-14-6/h1-3H,(H,14,15)(H,16,17).
What are the key properties of 3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid?
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 275.07 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117439401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).