3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide

C18H19F3N6O3S — CID 89462576

IUPAC3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N6O3S/c19-18(20,21)31(29,30)26-10-7-17(6-9-22,8-11-26)27-12-14(15(23)28)16(25-27)24-13-4-2-1-3-5-13/h1-5,12H,6-8,10-11H2,(H2,23,28)(H,24,25)
InChIKeyMLGNVSNFCLAPBH-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.28
Rot. Bonds6

About 3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462576) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462576
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N6O3S/c19-18(20,21)31(29,30)26-10-7-17(6-9-22,8-11-26)27-12-14(15(23)28)16(25-27)24-13-4-2-1-3-5-13/h1-5,12H,6-8,10-11H2,(H2,23,28)(H,24,25)
InChIKeyMLGNVSNFCLAPBH-UHFFFAOYSA-N
XLogP2.28
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89462576) is 3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is MLGNVSNFCLAPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O3S/c19-18(20,21)31(29,30)26-10-7-17(6-9-22,8-11-26)27-12-14(15(23)28)16(25-27)24-13-4-2-1-3-5-13/h1-5,12H,6-8,10-11H2,(H2,23,28)(H,24,25).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 456.45 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).