N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide

C22H26F3N3O — CID 170103083

IUPACN-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide
SMILESC=C(CN(C(=O)c1c(C(F)F)nn(C)c1F)C1CC1)c1cc(C)ccc1C(C)C
InChIInChI=1S/C22H26F3N3O/c1-12(2)16-9-6-13(3)10-17(16)14(4)11-28(15-7-8-15)22(29)18-19(20(23)24)26-27(5)21(18)25/h6,9-10,12,15,20H,4,7-8,11H2,1-3,5H3
InChIKeyFYIYVVNAMHAAOW-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.25
Rot. Bonds7

About N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide

N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide (PubChem CID 170103083) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide
PubChem CID170103083
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC NameN-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide
SMILESC=C(CN(C(=O)c1c(C(F)F)nn(C)c1F)C1CC1)c1cc(C)ccc1C(C)C
InChIInChI=1S/C22H26F3N3O/c1-12(2)16-9-6-13(3)10-17(16)14(4)11-28(15-7-8-15)22(29)18-19(20(23)24)26-27(5)21(18)25/h6,9-10,12,15,20H,4,7-8,11H2,1-3,5H3
InChIKeyFYIYVVNAMHAAOW-UHFFFAOYSA-N
XLogP5.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide?
The IUPAC name of N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide (CID 170103083) is N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide?
The canonical SMILES for N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide is C=C(CN(C(=O)c1c(C(F)F)nn(C)c1F)C1CC1)c1cc(C)ccc1C(C)C.
What is the InChIKey of N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide?
The InChIKey is FYIYVVNAMHAAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-12(2)16-9-6-13(3)10-17(16)14(4)11-28(15-7-8-15)22(29)18-19(20(23)24)26-27(5)21(18)25/h6,9-10,12,15,20H,4,7-8,11H2,1-3,5H3.
What are the key properties of N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide?
N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(5-methyl-2-propan-2-ylphenyl)prop-2-enyl]pyrazole-4-carboxamide is sourced from PubChem (CID 170103083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).