ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate

C19H22Cl2N2O3 — CID 68551908

IUPACethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
SMILESCCCCOc1cc(/C=C/C(=O)OCC)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C19H22Cl2N2O3/c1-3-5-10-26-18-12-16(8-9-19(24)25-4-2)23(22-18)13-14-6-7-15(20)11-17(14)21/h6-9,11-12H,3-5,10,13H2,1-2H3/b9-8+
InChIKeyLCXBTWCKPHTBLJ-CMDGGOBGSA-N
MW397.30 g/mol
LogP4.99
Rot. Bonds9

About ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate

ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate (PubChem CID 68551908) has the molecular formula C19H22Cl2N2O3 and a molecular weight of 397.30 g/mol. Its IUPAC name is ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
PubChem CID68551908
Molecular FormulaC19H22Cl2N2O3
Molecular Weight397.30 g/mol
Exact Mass396.10
IUPAC Nameethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
SMILESCCCCOc1cc(/C=C/C(=O)OCC)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C19H22Cl2N2O3/c1-3-5-10-26-18-12-16(8-9-19(24)25-4-2)23(22-18)13-14-6-7-15(20)11-17(14)21/h6-9,11-12H,3-5,10,13H2,1-2H3/b9-8+
InChIKeyLCXBTWCKPHTBLJ-CMDGGOBGSA-N
XLogP4.99
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate
CID 87700455
ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate
CID 90712211
(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide
CID 141168612
carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate
CID 173139766
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549175
3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole
CID 173139860
carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate
CID 87700812
1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 161435268
ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate
CID 86618830
[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid
CID 68550099
ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 91872719
pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate
CID 91570316

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate (CID 68551908) is ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate is CCCCOc1cc(/C=C/C(=O)OCC)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate?
The InChIKey is LCXBTWCKPHTBLJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3/c1-3-5-10-26-18-12-16(8-9-19(24)25-4-2)23(22-18)13-14-6-7-15(20)11-17(14)21/h6-9,11-12H,3-5,10,13H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate?
ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate has a molecular weight of 397.30 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate is sourced from PubChem (CID 68551908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).