N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane

C27H31N5OS — CID 142866759

IUPACN-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane
SMILESCC.Cc1cnc(C2CC(C)n3ncc(C(=O)NC(c4ccccc4)c4ccccc4)c3N2)s1
InChIInChI=1S/C25H25N5OS.C2H6/c1-16-13-21(25-26-14-17(2)32-25)28-23-20(15-27-30(16)23)24(31)29-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-2/h3-12,14-16,21-22,28H,13H2,1-2H3,(H,29,31);1-2H3
InChIKeyBVAMAEUNHZMEOD-UHFFFAOYSA-N
MW473.65 g/mol
LogP6.31
Rot. Bonds5

About N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane

N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane (PubChem CID 142866759) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane
PubChem CID142866759
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC NameN-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane
SMILESCC.Cc1cnc(C2CC(C)n3ncc(C(=O)NC(c4ccccc4)c4ccccc4)c3N2)s1
InChIInChI=1S/C25H25N5OS.C2H6/c1-16-13-21(25-26-14-17(2)32-25)28-23-20(15-27-30(16)23)24(31)29-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-2/h3-12,14-16,21-22,28H,13H2,1-2H3,(H,29,31);1-2H3
InChIKeyBVAMAEUNHZMEOD-UHFFFAOYSA-N
XLogP6.31
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;N'-ethyl-7-methyl-5-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbohydrazide
CID 142866599
1-(7-methyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)ethenol
CID 142866514
N-benzhydryl-2,4-dimethylpyrimidine-5-carboxamide
CID 92648536
N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 89464424
1-[7,7-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-ethylpentan-1-one
CID 161478120
N-benzhydryl-2-(nitrosomethyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 123951022
(5R,7R)-5-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135567080
N-benzhydryl-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 39677202
(5R,7S)-5-(3-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935836
(7S)-N-[(5-methylpyrazin-2-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507363
N-benzhydryl-2,4,5-trimethylbenzamide
CID 100710488
5-methyl-1-phenyl-N-[(S)-phenyl(pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 51927508

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane?
The IUPAC name of N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane (CID 142866759) is N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane.
What is the SMILES notation for N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane?
The canonical SMILES for N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane is CC.Cc1cnc(C2CC(C)n3ncc(C(=O)NC(c4ccccc4)c4ccccc4)c3N2)s1.
What is the InChIKey of N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane?
The InChIKey is BVAMAEUNHZMEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS.C2H6/c1-16-13-21(25-26-14-17(2)32-25)28-23-20(15-27-30(16)23)24(31)29-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-2/h3-12,14-16,21-22,28H,13H2,1-2H3,(H,29,31);1-2H3.
What are the key properties of N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane?
N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane has a molecular weight of 473.65 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-7-methyl-5-(5-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane is sourced from PubChem (CID 142866759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).