4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide

C21H22F5N3OS — CID 171800730

IUPAC4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide
SMILESCSc1cccc(NC(=O)c2c(C(F)F)c(C3(F)CC3)nn2CC2(C)CC(F)(F)C2)c1
InChIInChI=1S/C21H22F5N3OS/c1-19(9-21(25,26)10-19)11-29-15(14(17(22)23)16(28-29)20(24)6-7-20)18(30)27-12-4-3-5-13(8-12)31-2/h3-5,8,17H,6-7,9-11H2,1-2H3,(H,27,30)
InChIKeyZGBUPZFFUPARLR-UHFFFAOYSA-N
MW459.48 g/mol
LogP6.19
Rot. Bonds7

About 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide

4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide (PubChem CID 171800730) has the molecular formula C21H22F5N3OS and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide
PubChem CID171800730
Molecular FormulaC21H22F5N3OS
Molecular Weight459.48 g/mol
Exact Mass459.14
IUPAC Name4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide
SMILESCSc1cccc(NC(=O)c2c(C(F)F)c(C3(F)CC3)nn2CC2(C)CC(F)(F)C2)c1
InChIInChI=1S/C21H22F5N3OS/c1-19(9-21(25,26)10-19)11-29-15(14(17(22)23)16(28-29)20(24)6-7-20)18(30)27-12-4-3-5-13(8-12)31-2/h3-5,8,17H,6-7,9-11H2,1-2H3,(H,27,30)
InChIKeyZGBUPZFFUPARLR-UHFFFAOYSA-N
XLogP6.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide (CID 171800730) is 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide is CSc1cccc(NC(=O)c2c(C(F)F)c(C3(F)CC3)nn2CC2(C)CC(F)(F)C2)c1.
What is the InChIKey of 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide?
The InChIKey is ZGBUPZFFUPARLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N3OS/c1-19(9-21(25,26)10-19)11-29-15(14(17(22)23)16(28-29)20(24)6-7-20)18(30)27-12-4-3-5-13(8-12)31-2/h3-5,8,17H,6-7,9-11H2,1-2H3,(H,27,30).
What are the key properties of 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide?
4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).