methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate

C19H16Cl2F3N5O2 — CID 67149009

IUPACmethyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N=CN(C)C)CC1
InChIInChI=1S/C19H16Cl2F3N5O2/c1-28(2)9-26-16-14(18(4-5-18)17(30)31-3)13(8-25)27-29(16)15-11(20)6-10(7-12(15)21)19(22,23)24/h6-7,9H,4-5H2,1-3H3
InChIKeyPNFKLVPVJIEZBQ-UHFFFAOYSA-N
MW474.27 g/mol
LogP4.50
Rot. Bonds5

About methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate

methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 67149009) has the molecular formula C19H16Cl2F3N5O2 and a molecular weight of 474.27 g/mol. Its IUPAC name is methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate
PubChem CID67149009
Molecular FormulaC19H16Cl2F3N5O2
Molecular Weight474.27 g/mol
Exact Mass473.06
IUPAC Namemethyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N=CN(C)C)CC1
InChIInChI=1S/C19H16Cl2F3N5O2/c1-28(2)9-26-16-14(18(4-5-18)17(30)31-3)13(8-25)27-29(16)15-11(20)6-10(7-12(15)21)19(22,23)24/h6-7,9H,4-5H2,1-3H3
InChIKeyPNFKLVPVJIEZBQ-UHFFFAOYSA-N
XLogP4.50
TPSA83.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate (CID 67149009) is methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N=CN(C)C)CC1.
What is the InChIKey of methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is PNFKLVPVJIEZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N5O2/c1-28(2)9-26-16-14(18(4-5-18)17(30)31-3)13(8-25)27-29(16)15-11(20)6-10(7-12(15)21)19(22,23)24/h6-7,9H,4-5H2,1-3H3.
What are the key properties of methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate?
methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 474.27 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67149009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).