2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C17H20FN5O3 — CID 143492481

IUPAC2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCNCCOC(=O)N1Cc2c(NC(=O)c3ccccc3F)n[nH]c2C1C
InChIInChI=1S/C17H20FN5O3/c1-10-14-12(9-23(10)17(25)26-8-7-19-2)15(22-21-14)20-16(24)11-5-3-4-6-13(11)18/h3-6,10,19H,7-9H2,1-2H3,(H2,20,21,22,24)
InChIKeyOWCJWCGNLGEQAE-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.03
Rot. Bonds5

About 2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 143492481) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID143492481
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCNCCOC(=O)N1Cc2c(NC(=O)c3ccccc3F)n[nH]c2C1C
InChIInChI=1S/C17H20FN5O3/c1-10-14-12(9-23(10)17(25)26-8-7-19-2)15(22-21-14)20-16(24)11-5-3-4-6-13(11)18/h3-6,10,19H,7-9H2,1-2H3,(H2,20,21,22,24)
InChIKeyOWCJWCGNLGEQAE-UHFFFAOYSA-N
XLogP2.03
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of 2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 143492481) is 2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is CNCCOC(=O)N1Cc2c(NC(=O)c3ccccc3F)n[nH]c2C1C.
What is the InChIKey of 2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is OWCJWCGNLGEQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-10-14-12(9-23(10)17(25)26-8-7-19-2)15(22-21-14)20-16(24)11-5-3-4-6-13(11)18/h3-6,10,19H,7-9H2,1-2H3,(H2,20,21,22,24).
What are the key properties of 2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 143492481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).