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

C26H28N6O4 — CID 89473548

IUPAC3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1OC
InChIInChI=1S/C26H28N6O4/c1-35-21-9-8-18(16-22(21)36-2)25(34)31-14-11-26(10-13-27,12-15-31)32-17-20(23(28)33)24(30-32)29-19-6-4-3-5-7-19/h3-9,16-17H,10-12,14-15H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyYEQXLALOYJOTHS-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.29
Rot. Bonds8

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

3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89473548) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89473548
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1OC
InChIInChI=1S/C26H28N6O4/c1-35-21-9-8-18(16-22(21)36-2)25(34)31-14-11-26(10-13-27,12-15-31)32-17-20(23(28)33)24(30-32)29-19-6-4-3-5-7-19/h3-9,16-17H,10-12,14-15H2,1-2H3,(H2,28,33)(H,29,30)
InChIKeyYEQXLALOYJOTHS-UHFFFAOYSA-N
XLogP3.29
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.29
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-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89473548) is 3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide is COc1ccc(C(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1OC.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is YEQXLALOYJOTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-35-21-9-8-18(16-22(21)36-2)25(34)31-14-11-26(10-13-27,12-15-31)32-17-20(23(28)33)24(30-32)29-19-6-4-3-5-7-19/h3-9,16-17H,10-12,14-15H2,1-2H3,(H2,28,33)(H,29,30).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 3.29, 8 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-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89473548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).