N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide

C20H22ClN5OS — CID 56570330

IUPACN-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ncccn1
InChIInChI=1S/C20H22ClN5OS/c1-13(28-15-8-6-14(21)7-9-15)18(27)24-17-12-16(20(2,3)4)25-26(17)19-22-10-5-11-23-19/h5-13H,1-4H3,(H,24,27)
InChIKeyGZJHXOFSRNMOSR-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.73
Rot. Bonds5

About N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide

N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 56570330) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide
PubChem CID56570330
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC NameN-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ncccn1
InChIInChI=1S/C20H22ClN5OS/c1-13(28-15-8-6-14(21)7-9-15)18(27)24-17-12-16(20(2,3)4)25-26(17)19-22-10-5-11-23-19/h5-13H,1-4H3,(H,24,27)
InChIKeyGZJHXOFSRNMOSR-UHFFFAOYSA-N
XLogP4.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 42987478
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 56534371
(2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide
CID 6548930
(2S)-2-(4-chlorophenyl)sulfanyl-N-pyridin-4-ylpropanamide
CID 42561657
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-methylthiophene-2-carboxamide
CID 154747614
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
(2R)-2-(4-chlorophenyl)sulfanyl-N-pyridin-3-ylpropanamide
CID 1208584
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 16575388
4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide
CID 46778372
(2R)-2-(4-chlorophenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8647899
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 56573638
(2S)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-ethoxypropanamide
CID 52910343

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide (CID 56570330) is N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide is CC(Sc1ccc(Cl)cc1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ncccn1.
What is the InChIKey of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is GZJHXOFSRNMOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-13(28-15-8-6-14(21)7-9-15)18(27)24-17-12-16(20(2,3)4)25-26(17)19-22-10-5-11-23-19/h5-13H,1-4H3,(H,24,27).
What are the key properties of N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide?
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 415.95 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 56570330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).