(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide

C20H25N5O2S — CID 40730788

IUPAC(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide
SMILESCCCn1ccnc1S[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H25N5O2S/c1-5-12-24-13-11-21-20(24)28-15(3)18(26)22-17-14(2)23(4)25(19(17)27)16-9-7-6-8-10-16/h6-11,13,15H,5,12H2,1-4H3,(H,22,26)/t15-/m1/s1
InChIKeyXMNITHOPQTYZMG-OAHLLOKOSA-N
MW399.52 g/mol
LogP3.21
Rot. Bonds7

About (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide

(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide (PubChem CID 40730788) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide
PubChem CID40730788
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide
SMILESCCCn1ccnc1S[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H25N5O2S/c1-5-12-24-13-11-21-20(24)28-15(3)18(26)22-17-14(2)23(4)25(19(17)27)16-9-7-6-8-10-16/h6-11,13,15H,5,12H2,1-4H3,(H,22,26)/t15-/m1/s1
InChIKeyXMNITHOPQTYZMG-OAHLLOKOSA-N
XLogP3.21
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813082
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CID 2125351
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 41190766
2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2899652
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16514150
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 7654865
N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23097974
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 23737707
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 41037468
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 41147237

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide (CID 40730788) is (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide is CCCn1ccnc1S[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide?
The InChIKey is XMNITHOPQTYZMG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-5-12-24-13-11-21-20(24)28-15(3)18(26)22-17-14(2)23(4)25(19(17)27)16-9-7-6-8-10-16/h6-11,13,15H,5,12H2,1-4H3,(H,22,26)/t15-/m1/s1.
What are the key properties of (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide?
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 399.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-propylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 40730788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).