(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid

C15H14Cl2N2O2 — CID 2113378

IUPAC(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C15H14Cl2N2O2/c1-9-11(6-7-15(20)21)10(2)19(18-9)8-12-13(16)4-3-5-14(12)17/h3-7H,8H2,1-2H3,(H,20,21)/b7-6+
InChIKeyQOLFZGMSYKAKPT-VOTSOKGWSA-N
MW325.19 g/mol
LogP3.95
Rot. Bonds4

About (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 2113378) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.19 g/mol. Its IUPAC name is (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID2113378
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.19 g/mol
Exact Mass324.04
IUPAC Name(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C15H14Cl2N2O2/c1-9-11(6-7-15(20)21)10(2)19(18-9)8-12-13(16)4-3-5-14(12)17/h3-7H,8H2,1-2H3,(H,20,21)/b7-6+
InChIKeyQOLFZGMSYKAKPT-VOTSOKGWSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 2113378) is (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is QOLFZGMSYKAKPT-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c1-9-11(6-7-15(20)21)10(2)19(18-9)8-12-13(16)4-3-5-14(12)17/h3-7H,8H2,1-2H3,(H,20,21)/b7-6+.
What are the key properties of (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 325.19 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 2113378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).