(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

C16H18N4O2 — CID 147482281

IUPAC(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(N)cn2)cc1C
InChIInChI=1S/C16H18N4O2/c1-11-6-12(4-5-14(11)18-3)7-15(21)16(2,22)10-20-9-13(17)8-19-20/h4-6,8-9,22H,7,10,17H2,1-2H3/t16-/m0/s1
InChIKeyFDWVPPNHDCQVBU-INIZCTEOSA-N
MW298.35 g/mol
LogP1.89
Rot. Bonds5

About (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (PubChem CID 147482281) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
PubChem CID147482281
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(N)cn2)cc1C
InChIInChI=1S/C16H18N4O2/c1-11-6-12(4-5-14(11)18-3)7-15(21)16(2,22)10-20-9-13(17)8-19-20/h4-6,8-9,22H,7,10,17H2,1-2H3/t16-/m0/s1
InChIKeyFDWVPPNHDCQVBU-INIZCTEOSA-N
XLogP1.89
TPSA85.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
CID 157103259
(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
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one
CID 157307666
(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
1-(4-aminopyrazol-1-yl)-2-methylpropan-2-ol;ethane
CID 178006220
(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147503383
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157133970
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one
CID 158467360
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;(3S)-4-(5-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;methane
CID 159760369

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?
The IUPAC name of (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (CID 147482281) is (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(N)cn2)cc1C.
What is the InChIKey of (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The InChIKey is FDWVPPNHDCQVBU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-11-6-12(4-5-14(11)18-3)7-15(21)16(2,22)10-20-9-13(17)8-19-20/h4-6,8-9,22H,7,10,17H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one has a molecular weight of 298.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 147482281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).