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

C21H20Cl2F3N5O2 — CID 67149004

IUPACmethyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N=CN(C)C)CC1(C)C
InChIInChI=1S/C21H20Cl2F3N5O2/c1-19(2)9-20(19,18(32)33-5)15-14(8-27)29-31(17(15)28-10-30(3)4)16-12(22)6-11(7-13(16)23)21(24,25)26/h6-7,10H,9H2,1-5H3
InChIKeyOYTLZMQSTDKOJU-UHFFFAOYSA-N
MW502.32 g/mol
LogP5.13
Rot. Bonds5

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

methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 67149004) has the molecular formula C21H20Cl2F3N5O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID67149004
Molecular FormulaC21H20Cl2F3N5O2
Molecular Weight502.32 g/mol
Exact Mass501.09
IUPAC Namemethyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N=CN(C)C)CC1(C)C
InChIInChI=1S/C21H20Cl2F3N5O2/c1-19(2)9-20(19,18(32)33-5)15-14(8-27)29-31(17(15)28-10-30(3)4)16-12(22)6-11(7-13(16)23)21(24,25)26/h6-7,10H,9H2,1-5H3
InChIKeyOYTLZMQSTDKOJU-UHFFFAOYSA-N
XLogP5.13
TPSA83.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.32
LogP ≤ 55.13
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]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate (CID 67149004) is methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N=CN(C)C)CC1(C)C.
What is the InChIKey of methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OYTLZMQSTDKOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N5O2/c1-19(2)9-20(19,18(32)33-5)15-14(8-27)29-31(17(15)28-10-30(3)4)16-12(22)6-11(7-13(16)23)21(24,25)26/h6-7,10H,9H2,1-5H3.
What are the key properties of methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
methyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 502.32 g/mol, XLogP of 5.13, 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]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 67149004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).