ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate

C17H18N6O4 — CID 58313848

IUPACethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
SMILESCCOC(=O)Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C17H18N6O4/c1-2-27-17(26)21-12-7-13(19-11-3-4-11)23-15(20-12)10(8-18-23)5-9-6-14(24)22-16(9)25/h5,7-8,11,19H,2-4,6H2,1H3,(H,20,21,26)(H,22,24,25)/b9-5+
InChIKeyGROKCOIGBXLXRU-WEVVVXLNSA-N
MW370.37 g/mol
LogP1.30
Rot. Bonds5

About ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate

ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate (PubChem CID 58313848) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
PubChem CID58313848
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC Nameethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
SMILESCCOC(=O)Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C17H18N6O4/c1-2-27-17(26)21-12-7-13(19-11-3-4-11)23-15(20-12)10(8-18-23)5-9-6-14(24)22-16(9)25/h5,7-8,11,19H,2-4,6H2,1H3,(H,20,21,26)(H,22,24,25)/b9-5+
InChIKeyGROKCOIGBXLXRU-WEVVVXLNSA-N
XLogP1.30
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropanecarboxamide
CID 58314215
2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide
CID 58314692
(3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314829
3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065632
(3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314364
(3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane
CID 160851334
(3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314340
3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide
CID 58314011
3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651
(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 158750444
methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
CID 159494904
3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065718

Frequently Asked Questions

What is the IUPAC name of ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?
The IUPAC name of ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate (CID 58313848) is ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate.
What is the SMILES notation for ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?
The canonical SMILES for ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate is CCOC(=O)Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?
The InChIKey is GROKCOIGBXLXRU-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H18N6O4/c1-2-27-17(26)21-12-7-13(19-11-3-4-11)23-15(20-12)10(8-18-23)5-9-6-14(24)22-16(9)25/h5,7-8,11,19H,2-4,6H2,1H3,(H,20,21,26)(H,22,24,25)/b9-5+.
What are the key properties of ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?
ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate has a molecular weight of 370.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 58313848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).