3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide

C20H24F2N4O4S — CID 166528372

IUPAC3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2c(C(F)F)c(C3CC3)nn2CC2CCOCC2)ccn1
InChIInChI=1S/C20H24F2N4O4S/c1-31(28,29)15-10-14(4-7-23-15)24-20(27)18-16(19(21)22)17(13-2-3-13)25-26(18)11-12-5-8-30-9-6-12/h4,7,10,12-13,19H,2-3,5-6,8-9,11H2,1H3,(H,23,24,27)
InChIKeyAJLYTUURPOWFMH-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.18
Rot. Bonds7

About 3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide

3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide (PubChem CID 166528372) has the molecular formula C20H24F2N4O4S and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide
PubChem CID166528372
Molecular FormulaC20H24F2N4O4S
Molecular Weight454.50 g/mol
Exact Mass454.15
IUPAC Name3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2c(C(F)F)c(C3CC3)nn2CC2CCOCC2)ccn1
InChIInChI=1S/C20H24F2N4O4S/c1-31(28,29)15-10-14(4-7-23-15)24-20(27)18-16(19(21)22)17(13-2-3-13)25-26(18)11-12-5-8-30-9-6-12/h4,7,10,12-13,19H,2-3,5-6,8-9,11H2,1H3,(H,23,24,27)
InChIKeyAJLYTUURPOWFMH-UHFFFAOYSA-N
XLogP3.18
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide (CID 166528372) is 3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1cc(NC(=O)c2c(C(F)F)c(C3CC3)nn2CC2CCOCC2)ccn1.
What is the InChIKey of 3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is AJLYTUURPOWFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O4S/c1-31(28,29)15-10-14(4-7-23-15)24-20(27)18-16(19(21)22)17(13-2-3-13)25-26(18)11-12-5-8-30-9-6-12/h4,7,10,12-13,19H,2-3,5-6,8-9,11H2,1H3,(H,23,24,27).
What are the key properties of 3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide?
3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166528372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).