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

C28H31N7O3 — CID 89462473

IUPAC3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1
InChIInChI=1S/C28H31N7O3/c29-13-10-28(35-20-24(25(30)36)26(32-35)31-22-4-2-1-3-5-22)11-14-34(15-12-28)27(37)21-6-8-23(9-7-21)33-16-18-38-19-17-33/h1-9,20H,10-12,14-19H2,(H2,30,36)(H,31,32)
InChIKeyOCNWRNVFQSNIGO-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.11
Rot. Bonds7

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

3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462473) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462473
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1
InChIInChI=1S/C28H31N7O3/c29-13-10-28(35-20-24(25(30)36)26(32-35)31-22-4-2-1-3-5-22)11-14-34(15-12-28)27(37)21-6-8-23(9-7-21)33-16-18-38-19-17-33/h1-9,20H,10-12,14-19H2,(H2,30,36)(H,31,32)
InChIKeyOCNWRNVFQSNIGO-UHFFFAOYSA-N
XLogP3.11
TPSA129.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89462473) is 3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is OCNWRNVFQSNIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c29-13-10-28(35-20-24(25(30)36)26(32-35)31-22-4-2-1-3-5-22)11-14-34(15-12-28)27(37)21-6-8-23(9-7-21)33-16-18-38-19-17-33/h1-9,20H,10-12,14-19H2,(H2,30,36)(H,31,32).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).