2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid

C17H12Cl2F3N5O2 — CID 69265641

IUPAC2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N=CN(C)C
InChIInChI=1S/C17H12Cl2F3N5O2/c1-8(16(28)29)13-12(6-23)25-27(15(13)24-7-26(2)3)14-10(18)4-9(5-11(14)19)17(20,21)22/h4-5,7H,1H2,2-3H3,(H,28,29)
InChIKeyRTCXXBHSQRBJEZ-UHFFFAOYSA-N
MW446.22 g/mol
LogP4.39
Rot. Bonds5

About 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid

2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 69265641) has the molecular formula C17H12Cl2F3N5O2 and a molecular weight of 446.22 g/mol. Its IUPAC name is 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid
PubChem CID69265641
Molecular FormulaC17H12Cl2F3N5O2
Molecular Weight446.22 g/mol
Exact Mass445.03
IUPAC Name2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N=CN(C)C
InChIInChI=1S/C17H12Cl2F3N5O2/c1-8(16(28)29)13-12(6-23)25-27(15(13)24-7-26(2)3)14-10(18)4-9(5-11(14)19)17(20,21)22/h4-5,7H,1H2,2-3H3,(H,28,29)
InChIKeyRTCXXBHSQRBJEZ-UHFFFAOYSA-N
XLogP4.39
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.22
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 15979606
CID 15979606
CID 15980079
CID 15980079
CID 15980441
CID 15980441
CID 57683209
CID 57683209
CID 67148493
CID 67148493
CID 67148544
CID 67148544
CID 67148567
CID 67148567
CID 67148729
CID 67148729
CID 67148821
CID 67148821
CID 67148822
CID 67148822
CID 67148828
CID 67148828
CID 67148842
CID 67148842

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid (CID 69265641) is 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid is C=C(C(=O)O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N=CN(C)C.
What is the InChIKey of 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is RTCXXBHSQRBJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N5O2/c1-8(16(28)29)13-12(6-23)25-27(15(13)24-7-26(2)3)14-10(18)4-9(5-11(14)19)17(20,21)22/h4-5,7H,1H2,2-3H3,(H,28,29).
What are the key properties of 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid?
2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 446.22 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 69265641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).