4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C19H21N3O4S — CID 99697236

IUPAC4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCS(=O)(=O)CCn1ccc(NCc2cc(=O)oc3cc4c(cc23)CCC4)n1
InChIInChI=1S/C19H21N3O4S/c1-27(24,25)8-7-22-6-5-18(21-22)20-12-15-11-19(23)26-17-10-14-4-2-3-13(14)9-16(15)17/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,20,21)
InChIKeyUKBAWPFQNSYDNW-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.13
Rot. Bonds6

About 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 99697236) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID99697236
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCS(=O)(=O)CCn1ccc(NCc2cc(=O)oc3cc4c(cc23)CCC4)n1
InChIInChI=1S/C19H21N3O4S/c1-27(24,25)8-7-22-6-5-18(21-22)20-12-15-11-19(23)26-17-10-14-4-2-3-13(14)9-16(15)17/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,20,21)
InChIKeyUKBAWPFQNSYDNW-UHFFFAOYSA-N
XLogP2.13
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 99697236) is 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CS(=O)(=O)CCn1ccc(NCc2cc(=O)oc3cc4c(cc23)CCC4)n1.
What is the InChIKey of 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is UKBAWPFQNSYDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-27(24,25)8-7-22-6-5-18(21-22)20-12-15-11-19(23)26-17-10-14-4-2-3-13(14)9-16(15)17/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,20,21).
What are the key properties of 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 387.46 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 99697236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).