N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide

C13H16ClN5OS — CID 115589930

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2cc(C(C)(C)C)[nH]n2)n1
InChIInChI=1S/C13H16ClN5OS/c1-13(2,3)8-5-9(19-18-8)16-11(20)10-7(14)6-15-12(17-10)21-4/h5-6H,1-4H3,(H2,16,18,19,20)
InChIKeyUBZWNTUCGLVGFO-UHFFFAOYSA-N
MW325.83 g/mol
LogP3.12
Rot. Bonds3

About N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide

N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 115589930) has the molecular formula C13H16ClN5OS and a molecular weight of 325.83 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID115589930
Molecular FormulaC13H16ClN5OS
Molecular Weight325.83 g/mol
Exact Mass325.08
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2cc(C(C)(C)C)[nH]n2)n1
InChIInChI=1S/C13H16ClN5OS/c1-13(2,3)8-5-9(19-18-8)16-11(20)10-7(14)6-15-12(17-10)21-4/h5-6H,1-4H3,(H2,16,18,19,20)
InChIKeyUBZWNTUCGLVGFO-UHFFFAOYSA-N
XLogP3.12
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.83
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-4-fluorobenzamide
CID 115603601
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103825292
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-chloro-3-methylbenzamide
CID 115694776
5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334
5-bromo-N-(5-tert-butyl-1H-pyrazol-3-yl)pyridine-2-carboxamide
CID 112688842
5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 36860018
5-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24673165
5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103899838
5-chloro-N-(3-methyl-2-pyridinyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462899
5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 60728722
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 104619986

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide (CID 115589930) is N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2cc(C(C)(C)C)[nH]n2)n1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is UBZWNTUCGLVGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5OS/c1-13(2,3)8-5-9(19-18-8)16-11(20)10-7(14)6-15-12(17-10)21-4/h5-6H,1-4H3,(H2,16,18,19,20).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide?
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 325.83 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 115589930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).