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

C22H18N6O2 — CID 58315071

IUPAC3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C22H18N6O2/c23-11-14-3-1-2-13(6-14)7-18-10-19(25-17-4-5-17)28-21(26-18)16(12-24-28)8-15-9-20(29)27-22(15)30/h1-3,6,8,10,12,17,25H,4-5,7,9H2,(H,27,29,30)/b15-8+
InChIKeyNZEUJWZQHPQCJV-OVCLIPMQSA-N
MW398.43 g/mol
LogP2.20
Rot. Bonds5

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

3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile (PubChem CID 58315071) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile
PubChem CID58315071
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C22H18N6O2/c23-11-14-3-1-2-13(6-14)7-18-10-19(25-17-4-5-17)28-21(26-18)16(12-24-28)8-15-9-20(29)27-22(15)30/h1-3,6,8,10,12,17,25H,4-5,7,9H2,(H,27,29,30)/b15-8+
InChIKeyNZEUJWZQHPQCJV-OVCLIPMQSA-N
XLogP2.20
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196799
(3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 148922033
(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196831
(3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314885
N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropanecarboxamide
CID 58314215
(3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314364
methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
CID 58313825
(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196545
7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 159462457
(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196547
(3E)-3-[[7-(cyclopropylamino)-5-[(2-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313705
ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
CID 58313848

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile (CID 58315071) is 3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile is N#Cc1cccc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.
What is the InChIKey of 3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile?
The InChIKey is NZEUJWZQHPQCJV-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H18N6O2/c23-11-14-3-1-2-13(6-14)7-18-10-19(25-17-4-5-17)28-21(26-18)16(12-24-28)8-15-9-20(29)27-22(15)30/h1-3,6,8,10,12,17,25H,4-5,7,9H2,(H,27,29,30)/b15-8+.
What are the key properties of 3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile?
3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile has a molecular weight of 398.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 58315071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).