5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid

C13H14FN3O2 — CID 117412203

IUPAC5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCN(C)c1ccc(-c2cc(C(=O)O)nn2C)cc1F
InChIInChI=1S/C13H14FN3O2/c1-16(2)11-5-4-8(6-9(11)14)12-7-10(13(18)19)15-17(12)3/h4-7H,1-3H3,(H,18,19)
InChIKeyKRJRXAOOXMMBFT-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.99
Rot. Bonds3

About 5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid

5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 117412203) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID117412203
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCN(C)c1ccc(-c2cc(C(=O)O)nn2C)cc1F
InChIInChI=1S/C13H14FN3O2/c1-16(2)11-5-4-8(6-9(11)14)12-7-10(13(18)19)15-17(12)3/h4-7H,1-3H3,(H,18,19)
InChIKeyKRJRXAOOXMMBFT-UHFFFAOYSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419463
5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453280
5-(3-bromo-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995029
5-(7-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117414535
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414983
5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136963462
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117419287
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid (CID 117412203) is 5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid is CN(C)c1ccc(-c2cc(C(=O)O)nn2C)cc1F.
What is the InChIKey of 5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is KRJRXAOOXMMBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-16(2)11-5-4-8(6-9(11)14)12-7-10(13(18)19)15-17(12)3/h4-7H,1-3H3,(H,18,19).
What are the key properties of 5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid?
5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-3-fluorophenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117412203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).