5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

C26H28N6OS — CID 42421602

IUPAC5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCN2CCC(c3ccccc3)CC2)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C26H28N6OS/c1-19-22(18-29-32(19)26-28-12-9-23(30-26)24-8-5-17-34-24)25(33)27-13-16-31-14-10-21(11-15-31)20-6-3-2-4-7-20/h2-9,12,17-18,21H,10-11,13-16H2,1H3,(H,27,33)
InChIKeyPNPQGSDJHJWWHX-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.31
Rot. Bonds7

About 5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 42421602) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
PubChem CID42421602
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCN2CCC(c3ccccc3)CC2)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C26H28N6OS/c1-19-22(18-29-32(19)26-28-12-9-23(30-26)24-8-5-17-34-24)25(33)27-13-16-31-14-10-21(11-15-31)20-6-3-2-4-7-20/h2-9,12,17-18,21H,10-11,13-16H2,1H3,(H,27,33)
InChIKeyPNPQGSDJHJWWHX-UHFFFAOYSA-N
XLogP4.31
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (CID 42421602) is 5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is Cc1c(C(=O)NCCN2CCC(c3ccccc3)CC2)cnn1-c1nccc(-c2cccs2)n1.
What is the InChIKey of 5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The InChIKey is PNPQGSDJHJWWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-19-22(18-29-32(19)26-28-12-9-23(30-26)24-8-5-17-34-24)25(33)27-13-16-31-14-10-21(11-15-31)20-6-3-2-4-7-20/h2-9,12,17-18,21H,10-11,13-16H2,1H3,(H,27,33).
What are the key properties of 5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 472.62 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 42421602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).