(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

C15H13Cl3N2O2 — CID 43040848

IUPAC(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl3N2O2/c1-9-11(15(18)20(2)19-9)4-6-14(21)22-8-10-3-5-12(16)13(17)7-10/h3-7H,8H2,1-2H3/b6-4+
InChIKeyKWVFCTLHFJPCGX-GQCTYLIASA-N
MW359.64 g/mol
LogP4.45
Rot. Bonds4

About (3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 43040848) has the molecular formula C15H13Cl3N2O2 and a molecular weight of 359.64 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
PubChem CID43040848
Molecular FormulaC15H13Cl3N2O2
Molecular Weight359.64 g/mol
Exact Mass358.00
IUPAC Name(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl3N2O2/c1-9-11(15(18)20(2)19-9)4-6-14(21)22-8-10-3-5-12(16)13(17)7-10/h3-7H,8H2,1-2H3/b6-4+
InChIKeyKWVFCTLHFJPCGX-GQCTYLIASA-N
XLogP4.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.64
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]oxypropyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46694122
butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 112725037
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46562392
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792679
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42327976
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-phenylmethoxyprop-2-enamide
CID 74626756
(3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 55634482
methyl 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7793052
(4-fluorophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913948
(4-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 26961318
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42333066

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 43040848) is (3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(Cl)c1/C=C/C(=O)OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is KWVFCTLHFJPCGX-GQCTYLIASA-N. The full InChI is InChI=1S/C15H13Cl3N2O2/c1-9-11(15(18)20(2)19-9)4-6-14(21)22-8-10-3-5-12(16)13(17)7-10/h3-7H,8H2,1-2H3/b6-4+.
What are the key properties of (3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 359.64 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 43040848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).