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

C18H16ClF4N3O — CID 170103113

IUPACN-[2-(5-chloro-2-fluorophenyl)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(Cl)ccc1F
InChIInChI=1S/C18H16ClF4N3O/c1-9(12-7-10(19)3-6-13(12)20)8-26(11-4-5-11)18(27)14-15(16(21)22)24-25(2)17(14)23/h3,6-7,11,16H,1,4-5,8H2,2H3
InChIKeyICQSRDIIHDABDN-UHFFFAOYSA-N
MW401.79 g/mol
LogP4.61
Rot. Bonds6

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

N-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide (PubChem CID 170103113) has the molecular formula C18H16ClF4N3O and a molecular weight of 401.79 g/mol. Its IUPAC name is N-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
PubChem CID170103113
Molecular FormulaC18H16ClF4N3O
Molecular Weight401.79 g/mol
Exact Mass401.09
IUPAC NameN-[2-(5-chloro-2-fluorophenyl)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(Cl)ccc1F
InChIInChI=1S/C18H16ClF4N3O/c1-9(12-7-10(19)3-6-13(12)20)8-26(11-4-5-11)18(27)14-15(16(21)22)24-25(2)17(14)23/h3,6-7,11,16H,1,4-5,8H2,2H3
InChIKeyICQSRDIIHDABDN-UHFFFAOYSA-N
XLogP4.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.79
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide (CID 170103113) is N-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-fluorophenyl)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(Cl)ccc1F.
What is the InChIKey of N-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The InChIKey is ICQSRDIIHDABDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N3O/c1-9(12-7-10(19)3-6-13(12)20)8-26(11-4-5-11)18(27)14-15(16(21)22)24-25(2)17(14)23/h3,6-7,11,16H,1,4-5,8H2,2H3.
What are the key properties of N-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
N-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide has a molecular weight of 401.79 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-fluorophenyl)prop-2-enyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 170103113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).