1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide

C24H27F3N4O5S — CID 135199577

IUPAC1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nn(C(C)(C)C)c1Oc1cncc(CO)c1C(F)(F)F
InChIInChI=1S/C24H27F3N4O5S/c1-14-20(21(33)29-10-15-6-8-17(9-7-15)37(5,34)35)30-31(23(2,3)4)22(14)36-18-12-28-11-16(13-32)19(18)24(25,26)27/h6-9,11-12,32H,10,13H2,1-5H3,(H,29,33)
InChIKeyLTVQJJRVBLKPMW-UHFFFAOYSA-N
MW540.56 g/mol
LogP3.98
Rot. Bonds7

About 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide

1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide (PubChem CID 135199577) has the molecular formula C24H27F3N4O5S and a molecular weight of 540.56 g/mol. Its IUPAC name is 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide
PubChem CID135199577
Molecular FormulaC24H27F3N4O5S
Molecular Weight540.56 g/mol
Exact Mass540.17
IUPAC Name1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nn(C(C)(C)C)c1Oc1cncc(CO)c1C(F)(F)F
InChIInChI=1S/C24H27F3N4O5S/c1-14-20(21(33)29-10-15-6-8-17(9-7-15)37(5,34)35)30-31(23(2,3)4)22(14)36-18-12-28-11-16(13-32)19(18)24(25,26)27/h6-9,11-12,32H,10,13H2,1-5H3,(H,29,33)
InChIKeyLTVQJJRVBLKPMW-UHFFFAOYSA-N
XLogP3.98
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide (CID 135199577) is 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide is Cc1c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nn(C(C)(C)C)c1Oc1cncc(CO)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is LTVQJJRVBLKPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O5S/c1-14-20(21(33)29-10-15-6-8-17(9-7-15)37(5,34)35)30-31(23(2,3)4)22(14)36-18-12-28-11-16(13-32)19(18)24(25,26)27/h6-9,11-12,32H,10,13H2,1-5H3,(H,29,33).
What are the key properties of 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide?
1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135199577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).