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

C22H22N6O2S — CID 89473543

IUPAC3-anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C22H22N6O2S/c23-10-7-22(8-11-27(12-9-22)21(30)16-6-13-31-15-16)28-14-18(19(24)29)20(26-28)25-17-4-2-1-3-5-17/h1-6,13-15H,7-9,11-12H2,(H2,24,29)(H,25,26)
InChIKeyQIGNRGOHKMLIMQ-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.33
Rot. Bonds6

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

3-anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89473543) 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-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89473543
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C22H22N6O2S/c23-10-7-22(8-11-27(12-9-22)21(30)16-6-13-31-15-16)28-14-18(19(24)29)20(26-28)25-17-4-2-1-3-5-17/h1-6,13-15H,7-9,11-12H2,(H2,24,29)(H,25,26)
InChIKeyQIGNRGOHKMLIMQ-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-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89473543) is 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is QIGNRGOHKMLIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c23-10-7-22(8-11-27(12-9-22)21(30)16-6-13-31-15-16)28-14-18(19(24)29)20(26-28)25-17-4-2-1-3-5-17/h1-6,13-15H,7-9,11-12H2,(H2,24,29)(H,25,26).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-(thiophene-3-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-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89473543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).