2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

C17H18N4OS — CID 19585705

IUPAC2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCc1ccccc1Cn1cc(N2C(=O)C3CCCN3C2=S)cn1
InChIInChI=1S/C17H18N4OS/c1-12-5-2-3-6-13(12)10-19-11-14(9-18-19)21-16(22)15-7-4-8-20(15)17(21)23/h2-3,5-6,9,11,15H,4,7-8,10H2,1H3
InChIKeyRKVVHAAIZAAVTF-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.34
Rot. Bonds3

About 2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 19585705) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID19585705
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCc1ccccc1Cn1cc(N2C(=O)C3CCCN3C2=S)cn1
InChIInChI=1S/C17H18N4OS/c1-12-5-2-3-6-13(12)10-19-11-14(9-18-19)21-16(22)15-7-4-8-20(15)17(21)23/h2-3,5-6,9,11,15H,4,7-8,10H2,1H3
InChIKeyRKVVHAAIZAAVTF-UHFFFAOYSA-N
XLogP2.34
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 19585705) is 2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is Cc1ccccc1Cn1cc(N2C(=O)C3CCCN3C2=S)cn1.
What is the InChIKey of 2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is RKVVHAAIZAAVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-5-2-3-6-13(12)10-19-11-14(9-18-19)21-16(22)15-7-4-8-20(15)17(21)23/h2-3,5-6,9,11,15H,4,7-8,10H2,1H3.
What are the key properties of 2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 326.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 19585705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).