1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide

C21H21ClF3N5O4S — CID 142394927

IUPAC1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(Cl)c1Oc1ncccc1C(F)(F)F
InChIInChI=1S/C21H21ClF3N5O4S/c1-20(2,3)30-19(34-18-14(21(23,24)25)6-5-9-26-18)15(22)16(29-30)17(31)28-10-12-7-8-13(11-27-12)35(4,32)33/h5-9,11H,10H2,1-4H3,(H,28,31)
InChIKeyJKZAVAIECQVXQD-UHFFFAOYSA-N
MW531.94 g/mol
LogP4.23
Rot. Bonds6

About 1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide

1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide (PubChem CID 142394927) has the molecular formula C21H21ClF3N5O4S and a molecular weight of 531.94 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide
PubChem CID142394927
Molecular FormulaC21H21ClF3N5O4S
Molecular Weight531.94 g/mol
Exact Mass531.10
IUPAC Name1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(Cl)c1Oc1ncccc1C(F)(F)F
InChIInChI=1S/C21H21ClF3N5O4S/c1-20(2,3)30-19(34-18-14(21(23,24)25)6-5-9-26-18)15(22)16(29-30)17(31)28-10-12-7-8-13(11-27-12)35(4,32)33/h5-9,11H,10H2,1-4H3,(H,28,31)
InChIKeyJKZAVAIECQVXQD-UHFFFAOYSA-N
XLogP4.23
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.94
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide (CID 142394927) is 1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide is CC(C)(C)n1nc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(Cl)c1Oc1ncccc1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide?
The InChIKey is JKZAVAIECQVXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O4S/c1-20(2,3)30-19(34-18-14(21(23,24)25)6-5-9-26-18)15(22)16(29-30)17(31)28-10-12-7-8-13(11-27-12)35(4,32)33/h5-9,11H,10H2,1-4H3,(H,28,31).
What are the key properties of 1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide?
1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide has a molecular weight of 531.94 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide is sourced from PubChem (CID 142394927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).