(4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole

C15H19N3OS — CID 135070612

IUPAC(4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole
SMILES[C-]#[N+][C@@]1(CCCC)N=NC[C@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H19N3OS/c1-4-5-10-15(16-3)14(11-17-18-15)20(19)13-8-6-12(2)7-9-13/h6-9,14H,4-5,10-11H2,1-2H3/t14-,15+,20+/m1/s1
InChIKeyZIWCKLQEINJBPI-SIFCLUCFSA-N
MW289.40 g/mol
LogP3.74
Rot. Bonds5

About (4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole

(4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole (PubChem CID 135070612) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is (4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name(4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole
PubChem CID135070612
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name(4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole
SMILES[C-]#[N+][C@@]1(CCCC)N=NC[C@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H19N3OS/c1-4-5-10-15(16-3)14(11-17-18-15)20(19)13-8-6-12(2)7-9-13/h6-9,14H,4-5,10-11H2,1-2H3/t14-,15+,20+/m1/s1
InChIKeyZIWCKLQEINJBPI-SIFCLUCFSA-N
XLogP3.74
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole with MolForge

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Related Compounds

1-methyl-4-[(R)-octylsulfinyl]benzene
CID 135058529
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
CID 23256300
cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol
CID 11486112
formaldehyde;hexane;1,4-xylene
CID 143308406
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate
CID 10642687
2-bromo-1-cyclohexyl-2-(4-methylphenyl)sulfinylpentan-1-one
CID 15046040
(3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one
CID 42642944
N-ethyl-2,2-dimethyl-6-(4-methylphenyl)sulfinylcyclohexan-1-amine
CID 79847405
1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene
CID 10713647
(7S,8R)-8-methyl-7-[(R)-(4-methylphenyl)sulfinyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 11758716
4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 85196809
3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
CID 10671995

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole?
The IUPAC name of (4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole (CID 135070612) is (4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole.
What is the SMILES notation for (4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole?
The canonical SMILES for (4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole is [C-]#[N+][C@@]1(CCCC)N=NC[C@H]1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole?
The InChIKey is ZIWCKLQEINJBPI-SIFCLUCFSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-4-5-10-15(16-3)14(11-17-18-15)20(19)13-8-6-12(2)7-9-13/h6-9,14H,4-5,10-11H2,1-2H3/t14-,15+,20+/m1/s1.
What are the key properties of (4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole?
(4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole has a molecular weight of 289.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole is sourced from PubChem (CID 135070612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).