4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid

C5H4ClFN2O2 — CID 170913368

IUPAC4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(Cl)c1F
InChIInChI=1S/C5H4ClFN2O2/c1-9-4(7)2(6)3(8-9)5(10)11/h1H3,(H,10,11)
InChIKeyMTLOMHYLDIMWFJ-UHFFFAOYSA-N
MW178.55 g/mol
LogP0.91
Rot. Bonds1

About 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid

4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid (PubChem CID 170913368) has the molecular formula C5H4ClFN2O2 and a molecular weight of 178.55 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid
PubChem CID170913368
Molecular FormulaC5H4ClFN2O2
Molecular Weight178.55 g/mol
Exact Mass177.99
IUPAC Name4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(Cl)c1F
InChIInChI=1S/C5H4ClFN2O2/c1-9-4(7)2(6)3(8-9)5(10)11/h1H3,(H,10,11)
InChIKeyMTLOMHYLDIMWFJ-UHFFFAOYSA-N
XLogP0.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.55
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid
CID 155982324
4-chloro-5-fluoro-1,3-dimethylpyrazole
CID 170913532
4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83727512
5-amino-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 105462570
ethane;5-ethyl-1,4-dimethylpyrazole-3-carboxylic acid
CID 170618736
1,5-dimethylpyrazole-3,4-dicarboxylic acid
CID 10559376
4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 79194285
5-(2-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylic acid
CID 105494099
4-iodo-1-methylpyrazole-3,5-dicarboxylic acid
CID 12563626
5-cyclopropyl-1,4-dimethylpyrazole-3-carboxylic acid
CID 105438703
4-(1-amino-2-hydroxyethyl)-5-chloro-1-methylpyrazole-3-carboxylic acid
CID 83889128
1,4-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 105450095

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid (CID 170913368) is 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c(Cl)c1F.
What is the InChIKey of 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid?
The InChIKey is MTLOMHYLDIMWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClFN2O2/c1-9-4(7)2(6)3(8-9)5(10)11/h1H3,(H,10,11).
What are the key properties of 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid?
4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid has a molecular weight of 178.55 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 170913368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).