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

C22H22Cl2F3N5O2 — CID 67148822

IUPACtert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCN(C)C=Nc1c(C2(C(=O)OC(C)(C)C)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H22Cl2F3N5O2/c1-20(2,3)34-19(33)21(6-7-21)16-15(10-28)30-32(18(16)29-11-31(4)5)17-13(23)8-12(9-14(17)24)22(25,26)27/h8-9,11H,6-7H2,1-5H3
InChIKeyIRDPMVNQGILPAP-UHFFFAOYSA-N
MW516.35 g/mol
LogP5.66
Rot. Bonds5

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

tert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 67148822) has the molecular formula C22H22Cl2F3N5O2 and a molecular weight of 516.35 g/mol. Its IUPAC name is tert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate
PubChem CID67148822
Molecular FormulaC22H22Cl2F3N5O2
Molecular Weight516.35 g/mol
Exact Mass515.11
IUPAC Nametert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCN(C)C=Nc1c(C2(C(=O)OC(C)(C)C)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H22Cl2F3N5O2/c1-20(2,3)34-19(33)21(6-7-21)16-15(10-28)30-32(18(16)29-11-31(4)5)17-13(23)8-12(9-14(17)24)22(25,26)27/h8-9,11H,6-7H2,1-5H3
InChIKeyIRDPMVNQGILPAP-UHFFFAOYSA-N
XLogP5.66
TPSA83.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.35
LogP ≤ 55.66
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 tert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate (CID 67148822) is tert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate is CN(C)C=Nc1c(C2(C(=O)OC(C)(C)C)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of tert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is IRDPMVNQGILPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N5O2/c1-20(2,3)34-19(33)21(6-7-21)16-15(10-28)30-32(18(16)29-11-31(4)5)17-13(23)8-12(9-14(17)24)22(25,26)27/h8-9,11H,6-7H2,1-5H3.
What are the key properties of tert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate?
tert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 516.35 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67148822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).