2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate

C14H7Cl4F2N2O3- — CID 152757147

IUPAC2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
SMILESCn1nc(-c2cc(C=C(Cl)C(=O)[O-])c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C14H8Cl4F2N2O3/c1-22-12(25-14(19)20)10(18)11(21-22)6-2-5(3-9(17)13(23)24)7(15)4-8(6)16/h2-4,14H,1H3,(H,23,24)/p-1
InChIKeyCMCDMWSIEVDGGW-UHFFFAOYSA-M
MW431.03 g/mol
LogP3.98
Rot. Bonds5

About 2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate

2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate (PubChem CID 152757147) has the molecular formula C14H7Cl4F2N2O3- and a molecular weight of 431.03 g/mol. Its IUPAC name is 2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
PubChem CID152757147
Molecular FormulaC14H7Cl4F2N2O3-
Molecular Weight431.03 g/mol
Exact Mass428.92
IUPAC Name2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
SMILESCn1nc(-c2cc(C=C(Cl)C(=O)[O-])c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C14H8Cl4F2N2O3/c1-22-12(25-14(19)20)10(18)11(21-22)6-2-5(3-9(17)13(23)24)7(15)4-8(6)16/h2-4,14H,1H3,(H,23,24)/p-1
InChIKeyCMCDMWSIEVDGGW-UHFFFAOYSA-M
XLogP3.98
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.03
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
CID 15672172
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride
CID 15346389
ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
CID 57065413
2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid
CID 151453287
N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine
CID 139754448
4-chloro-3-[4-chloro-5-(2-chloroethenyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 173324438
3-chloro-4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenol
CID 137317051
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-N-(methylsulfamoyl)aniline
CID 15672100
1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid
CID 173313258
2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]-N-methoxybenzamide
CID 21254039
5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2,4-dichloroaniline
CID 11257693
4-chloro-3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672198

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
The IUPAC name of 2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate (CID 152757147) is 2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
The canonical SMILES for 2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate is Cn1nc(-c2cc(C=C(Cl)C(=O)[O-])c(Cl)cc2Cl)c(Cl)c1OC(F)F.
What is the InChIKey of 2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
The InChIKey is CMCDMWSIEVDGGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8Cl4F2N2O3/c1-22-12(25-14(19)20)10(18)11(21-22)6-2-5(3-9(17)13(23)24)7(15)4-8(6)16/h2-4,14H,1H3,(H,23,24)/p-1.
What are the key properties of 2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate has a molecular weight of 431.03 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 152757147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).