1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid

C14H14Cl2N2O2 — CID 61271481

IUPAC1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid
SMILESCCC(C)n1cc(C(=O)O)c(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C14H14Cl2N2O2/c1-3-8(2)18-7-11(14(19)20)13(17-18)10-6-9(15)4-5-12(10)16/h4-8H,3H2,1-2H3,(H,19,20)
InChIKeyFRWSGSAANOIOIW-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.53
Rot. Bonds4

About 1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid

1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid (PubChem CID 61271481) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid
PubChem CID61271481
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid
SMILESCCC(C)n1cc(C(=O)O)c(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C14H14Cl2N2O2/c1-3-8(2)18-7-11(14(19)20)13(17-18)10-6-9(15)4-5-12(10)16/h4-8H,3H2,1-2H3,(H,19,20)
InChIKeyFRWSGSAANOIOIW-UHFFFAOYSA-N
XLogP4.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazol-4-amine
CID 83218434
3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266688
3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 61264329
3-(3,4-dimethylphenyl)-1-pentan-3-ylpyrazole-4-carboxylic acid
CID 61270937
5-chloro-2-(2,5-dichlorophenyl)benzoic acid
CID 39233778
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
3-(4-bromo-2-chlorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 82774432
2-(2,5-dichlorophenyl)-6-fluoropyridine-3-carboxylic acid
CID 118813640
2-chloro-4-(2,5-dichlorophenyl)benzoic acid
CID 53227705
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
CID 61270717
2-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118847412
5-(2,5-dichlorophenyl)-2-fluorobenzoic acid
CID 53211132

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid (CID 61271481) is 1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid is CCC(C)n1cc(C(=O)O)c(-c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is FRWSGSAANOIOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-3-8(2)18-7-11(14(19)20)13(17-18)10-6-9(15)4-5-12(10)16/h4-8H,3H2,1-2H3,(H,19,20).
What are the key properties of 1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid?
1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid has a molecular weight of 313.18 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 61271481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).