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

C21H28N6OS — CID 25295457

IUPACN-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C
InChIInChI=1S/C21H28N6OS/c1-5-25(6-2)12-13-26(7-3)20(28)17-15-23-27(16(17)4)21-22-11-10-18(24-21)19-9-8-14-29-19/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyIDSSNBQHDITEGV-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.50
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 25295457) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
PubChem CID25295457
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC NameN-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C
InChIInChI=1S/C21H28N6OS/c1-5-25(6-2)12-13-26(7-3)20(28)17-15-23-27(16(17)4)21-22-11-10-18(24-21)19-9-8-14-29-19/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyIDSSNBQHDITEGV-UHFFFAOYSA-N
XLogP3.50
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Indiplon
CID 6450813
Lorediplon
CID 12004146
2-[5-[[[5-Butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]methyl]imidazol-1-yl]acetic acid
CID 67391041
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
5-butyl-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 72165163
5-butyl-N-[(3,5-dimethylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 72165165
(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-methanone
CID 1040117
(4-Methylpiperazin-1-yl)(5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 1070421
(1-Phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)(4-(pyridin-2-yl)piperazin-1-yl)methanone
CID 2999538

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (CID 25295457) is N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is CCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The InChIKey is IDSSNBQHDITEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-5-25(6-2)12-13-26(7-3)20(28)17-15-23-27(16(17)4)21-22-11-10-18(24-21)19-9-8-14-29-19/h8-11,14-15H,5-7,12-13H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 25295457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).