3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid

C14H14Cl2N2O2 — CID 79439189

IUPAC3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid
SMILESCc1nn(C)c(CC(C(=O)O)c2ccccc2Cl)c1Cl
InChIInChI=1S/C14H14Cl2N2O2/c1-8-13(16)12(18(2)17-8)7-10(14(19)20)9-5-3-4-6-11(9)15/h3-6,10H,7H2,1-2H3,(H,19,20)
InChIKeyIPBLXOMCHQSWBL-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.45
Rot. Bonds4

About 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid

3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid (PubChem CID 79439189) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid
PubChem CID79439189
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid
SMILESCc1nn(C)c(CC(C(=O)O)c2ccccc2Cl)c1Cl
InChIInChI=1S/C14H14Cl2N2O2/c1-8-13(16)12(18(2)17-8)7-10(14(19)20)9-5-3-4-6-11(9)15/h3-6,10H,7H2,1-2H3,(H,19,20)
InChIKeyIPBLXOMCHQSWBL-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid?
The IUPAC name of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid (CID 79439189) is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid?
The canonical SMILES for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid is Cc1nn(C)c(CC(C(=O)O)c2ccccc2Cl)c1Cl.
What is the InChIKey of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid?
The InChIKey is IPBLXOMCHQSWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-8-13(16)12(18(2)17-8)7-10(14(19)20)9-5-3-4-6-11(9)15/h3-6,10H,7H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid?
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid has a molecular weight of 313.18 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid is sourced from PubChem (CID 79439189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).