N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide

C19H16ClF6N3O — CID 170103120

IUPACN-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
SMILESC=C(CN(C(=O)c1c(C(F)F)nn(C)c1F)C1CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H16ClF6N3O/c1-9(12-7-10(19(24,25)26)3-6-13(12)20)8-29(11-4-5-11)18(30)14-15(16(21)22)27-28(2)17(14)23/h3,6-7,11,16H,1,4-5,8H2,2H3
InChIKeyIBXOXCDOIWRLGW-UHFFFAOYSA-N
MW451.80 g/mol
LogP5.49
Rot. Bonds6

About N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide

N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide (PubChem CID 170103120) has the molecular formula C19H16ClF6N3O and a molecular weight of 451.80 g/mol. Its IUPAC name is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
PubChem CID170103120
Molecular FormulaC19H16ClF6N3O
Molecular Weight451.80 g/mol
Exact Mass451.09
IUPAC NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
SMILESC=C(CN(C(=O)c1c(C(F)F)nn(C)c1F)C1CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H16ClF6N3O/c1-9(12-7-10(19(24,25)26)3-6-13(12)20)8-29(11-4-5-11)18(30)14-15(16(21)22)27-28(2)17(14)23/h3,6-7,11,16H,1,4-5,8H2,2H3
InChIKeyIBXOXCDOIWRLGW-UHFFFAOYSA-N
XLogP5.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.80
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide (CID 170103120) is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide is C=C(CN(C(=O)c1c(C(F)F)nn(C)c1F)C1CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The InChIKey is IBXOXCDOIWRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6N3O/c1-9(12-7-10(19(24,25)26)3-6-13(12)20)8-29(11-4-5-11)18(30)14-15(16(21)22)27-28(2)17(14)23/h3,6-7,11,16H,1,4-5,8H2,2H3.
What are the key properties of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide has a molecular weight of 451.80 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 170103120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).