3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid

C12H11F2N3O2 — CID 115111350

IUPAC3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid
SMILESCN(C)c1c(F)ccc(F)c1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H11F2N3O2/c1-17(2)11-7(14)4-3-6(13)10(11)8-5-9(12(18)19)16-15-8/h3-5H,1-2H3,(H,15,16)(H,18,19)
InChIKeyWVLAREWNDYFIFJ-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.12
Rot. Bonds3

About 3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid

3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 115111350) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID115111350
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid
SMILESCN(C)c1c(F)ccc(F)c1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H11F2N3O2/c1-17(2)11-7(14)4-3-6(13)10(11)8-5-9(12(18)19)16-15-8/h3-5H,1-2H3,(H,15,16)(H,18,19)
InChIKeyWVLAREWNDYFIFJ-UHFFFAOYSA-N
XLogP2.12
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(3-fluoro-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378395
3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419269
3-(3-chloro-6-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117429469
3-(2-fluoro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117439962
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136992111
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401
3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419215
3-(2,3-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469
3-(7-fluoro-1,2-dimethylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 115108534
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid (CID 115111350) is 3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid is CN(C)c1c(F)ccc(F)c1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is WVLAREWNDYFIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-17(2)11-7(14)4-3-6(13)10(11)8-5-9(12(18)19)16-15-8/h3-5H,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid?
3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 115111350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).