3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide

C22H22N6O2S — CID 89462279

IUPAC3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H22N6O2S/c23-11-8-22(9-12-27(13-10-22)21(30)18-7-4-14-31-18)28-15-17(19(24)29)20(26-28)25-16-5-2-1-3-6-16/h1-7,14-15H,8-10,12-13H2,(H2,24,29)(H,25,26)
InChIKeyODFGAAWXPAYLML-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.33
Rot. Bonds6

About 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462279) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462279
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H22N6O2S/c23-11-8-22(9-12-27(13-10-22)21(30)18-7-4-14-31-18)28-15-17(19(24)29)20(26-28)25-16-5-2-1-3-6-16/h1-7,14-15H,8-10,12-13H2,(H2,24,29)(H,25,26)
InChIKeyODFGAAWXPAYLML-UHFFFAOYSA-N
XLogP3.33
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.33
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-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89462279) is 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is ODFGAAWXPAYLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c23-11-8-22(9-12-27(13-10-22)21(30)18-7-4-14-31-18)28-15-17(19(24)29)20(26-28)25-16-5-2-1-3-6-16/h1-7,14-15H,8-10,12-13H2,(H2,24,29)(H,25,26).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.33, 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-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).