(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide

C34H38N8O5 — CID 158657630

IUPAC(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(N)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(NC(C)=O)cn2)cc1C
InChIInChI=1S/C18H20N4O3.C16H18N4O2/c1-12-7-14(5-6-16(12)19-4)8-17(24)18(3,25)11-22-10-15(9-20-22)21-13(2)23;1-11-6-12(4-5-14(11)18-3)7-15(21)16(2,22)10-20-9-13(17)8-19-20/h5-7,9-10,25H,8,11H2,1-3H3,(H,21,23);4-6,8-9,22H,7,10,17H2,1-2H3/t18-;16-/m00/s1
InChIKeyICINLQQVTMHULR-DWBCTQMISA-N
MW638.73 g/mol
LogP4.15
Rot. Bonds11

About (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide

(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide (PubChem CID 158657630) has the molecular formula C34H38N8O5 and a molecular weight of 638.73 g/mol. Its IUPAC name is (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide
PubChem CID158657630
Molecular FormulaC34H38N8O5
Molecular Weight638.73 g/mol
Exact Mass638.30
IUPAC Name(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(N)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(NC(C)=O)cn2)cc1C
InChIInChI=1S/C18H20N4O3.C16H18N4O2/c1-12-7-14(5-6-16(12)19-4)8-17(24)18(3,25)11-22-10-15(9-20-22)21-13(2)23;1-11-6-12(4-5-14(11)18-3)7-15(21)16(2,22)10-20-9-13(17)8-19-20/h5-7,9-10,25H,8,11H2,1-3H3,(H,21,23);4-6,8-9,22H,7,10,17H2,1-2H3/t18-;16-/m00/s1
InChIKeyICINLQQVTMHULR-DWBCTQMISA-N
XLogP4.15
TPSA174.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.73
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide with MolForge

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Related Compounds

(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
CID 147482281
1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid
CID 157464162
(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one
CID 157464161
(3S)-4-[5-(4-fluorophenyl)tetrazol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(2-iodo-4-isocyano-5-methylphenyl)-3-methylpentan-2-one;3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylpyrazol-1-yl)butan-2-one)
CID 159873496
3-(4-acetamidopyrazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 155141342
(3S)-4-(6-fluorobenzotriazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-1-yl)butan-2-one);tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylbenzotriazol-2-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylbenzotriazol-1-yl)butan-2-one
CID 159835208
(3,4-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928307
N-[2-(4-aminopyrazol-1-yl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 115319574
1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol;ethane
CID 178006220
2-(4-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetamide
CID 95741406
methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate
CID 155141245
(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline
CID 162172591

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide?
The IUPAC name of (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide (CID 158657630) is (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide?
The canonical SMILES for (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(N)cn2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(NC(C)=O)cn2)cc1C.
What is the InChIKey of (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide?
The InChIKey is ICINLQQVTMHULR-DWBCTQMISA-N. The full InChI is InChI=1S/C18H20N4O3.C16H18N4O2/c1-12-7-14(5-6-16(12)19-4)8-17(24)18(3,25)11-22-10-15(9-20-22)21-13(2)23;1-11-6-12(4-5-14(11)18-3)7-15(21)16(2,22)10-20-9-13(17)8-19-20/h5-7,9-10,25H,8,11H2,1-3H3,(H,21,23);4-6,8-9,22H,7,10,17H2,1-2H3/t18-;16-/m00/s1.
What are the key properties of (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide?
(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide has a molecular weight of 638.73 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 158657630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).