1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide

C24H25F2N5O5S — CID 152616779

IUPAC1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(S(C)(=O)=O)cn2)nn(C(C)(C)C)c1Oc1cccc(OC(F)F)c1C#N
InChIInChI=1S/C24H25F2N5O5S/c1-14-20(21(32)29-12-15-9-10-16(13-28-15)37(5,33)34)30-31(24(2,3)4)22(14)35-18-7-6-8-19(17(18)11-27)36-23(25)26/h6-10,13,23H,12H2,1-5H3,(H,29,32)
InChIKeyZARDQXKGQJUHGR-UHFFFAOYSA-N
MW533.56 g/mol
LogP3.94
Rot. Bonds8

About 1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide

1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide (PubChem CID 152616779) has the molecular formula C24H25F2N5O5S and a molecular weight of 533.56 g/mol. Its IUPAC name is 1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide
PubChem CID152616779
Molecular FormulaC24H25F2N5O5S
Molecular Weight533.56 g/mol
Exact Mass533.15
IUPAC Name1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(S(C)(=O)=O)cn2)nn(C(C)(C)C)c1Oc1cccc(OC(F)F)c1C#N
InChIInChI=1S/C24H25F2N5O5S/c1-14-20(21(32)29-12-15-9-10-16(13-28-15)37(5,33)34)30-31(24(2,3)4)22(14)35-18-7-6-8-19(17(18)11-27)36-23(25)26/h6-10,13,23H,12H2,1-5H3,(H,29,32)
InChIKeyZARDQXKGQJUHGR-UHFFFAOYSA-N
XLogP3.94
TPSA136.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide (CID 152616779) is 1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide is Cc1c(C(=O)NCc2ccc(S(C)(=O)=O)cn2)nn(C(C)(C)C)c1Oc1cccc(OC(F)F)c1C#N.
What is the InChIKey of 1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide?
The InChIKey is ZARDQXKGQJUHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O5S/c1-14-20(21(32)29-12-15-9-10-16(13-28-15)37(5,33)34)30-31(24(2,3)4)22(14)35-18-7-6-8-19(17(18)11-27)36-23(25)26/h6-10,13,23H,12H2,1-5H3,(H,29,32).
What are the key properties of 1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide?
1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[2-cyano-3-(difluoromethoxy)phenoxy]-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 152616779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).