N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide

C22H21N5O2S — CID 135623562

IUPACN-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H21N5O2S/c1-3-15-9-11-16(12-10-15)24-20(28)14(2)30-22-25-19-18(21(29)26-22)13-23-27(19)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyNCNHSHLXSHBLON-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.79
Rot. Bonds6

About N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide

N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide (PubChem CID 135623562) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
PubChem CID135623562
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H21N5O2S/c1-3-15-9-11-16(12-10-15)24-20(28)14(2)30-22-25-19-18(21(29)26-22)13-23-27(19)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyNCNHSHLXSHBLON-UHFFFAOYSA-N
XLogP3.79
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135939854
(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135889541
(2S)-N-(4-methoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135954460
(2S)-N-(2-methylsulfanylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135953956
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
(2R)-N-(2-fluorophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135881183
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 137300103
(2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide
CID 135877898
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 135469376
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
N-(methylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623648
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 135930587

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide (CID 135623562) is N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide is CCc1ccc(NC(=O)C(C)Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
The InChIKey is NCNHSHLXSHBLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-3-15-9-11-16(12-10-15)24-20(28)14(2)30-22-25-19-18(21(29)26-22)13-23-27(19)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,24,28)(H,25,26,29).
What are the key properties of N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide has a molecular weight of 419.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide is sourced from PubChem (CID 135623562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).