4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid

C10H8ClF3N4O2 — CID 19614739

IUPAC4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1Cn1cc(Cl)c(C(=O)O)n1
InChIInChI=1S/C10H8ClF3N4O2/c1-5-2-7(10(12,13)14)15-18(5)4-17-3-6(11)8(16-17)9(19)20/h2-3H,4H2,1H3,(H,19,20)
InChIKeyDEHXZZQANTYFPP-UHFFFAOYSA-N
MW308.65 g/mol
LogP2.26
Rot. Bonds3

About 4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid

4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid (PubChem CID 19614739) has the molecular formula C10H8ClF3N4O2 and a molecular weight of 308.65 g/mol. Its IUPAC name is 4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid
PubChem CID19614739
Molecular FormulaC10H8ClF3N4O2
Molecular Weight308.65 g/mol
Exact Mass308.03
IUPAC Name4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1Cn1cc(Cl)c(C(=O)O)n1
InChIInChI=1S/C10H8ClF3N4O2/c1-5-2-7(10(12,13)14)15-18(5)4-17-3-6(11)8(16-17)9(19)20/h2-3H,4H2,1H3,(H,19,20)
InChIKeyDEHXZZQANTYFPP-UHFFFAOYSA-N
XLogP2.26
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.65
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid (CID 19614739) is 4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid is Cc1cc(C(F)(F)F)nn1Cn1cc(Cl)c(C(=O)O)n1.
What is the InChIKey of 4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is DEHXZZQANTYFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N4O2/c1-5-2-7(10(12,13)14)15-18(5)4-17-3-6(11)8(16-17)9(19)20/h2-3H,4H2,1H3,(H,19,20).
What are the key properties of 4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid?
4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 308.65 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19614739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).