2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile

C21H16ClN7O2 — CID 58196396

IUPAC2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl
InChIInChI=1S/C21H16ClN7O2/c22-16-7-15(2-1-11(16)9-23)25-17-8-18(26-14-3-4-14)29-20(27-17)13(10-24-29)5-12-6-19(30)28-21(12)31/h1-2,5,7-8,10,14,26H,3-4,6H2,(H,25,27)(H,28,30,31)/b12-5+
InChIKeyKFRITARWVCHAAG-LFYBBSHMSA-N
MW433.86 g/mol
LogP3.00
Rot. Bonds5

About 2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile

2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile (PubChem CID 58196396) has the molecular formula C21H16ClN7O2 and a molecular weight of 433.86 g/mol. Its IUPAC name is 2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile
PubChem CID58196396
Molecular FormulaC21H16ClN7O2
Molecular Weight433.86 g/mol
Exact Mass433.11
IUPAC Name2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl
InChIInChI=1S/C21H16ClN7O2/c22-16-7-15(2-1-11(16)9-23)25-17-8-18(26-14-3-4-14)29-20(27-17)13(10-24-29)5-12-6-19(30)28-21(12)31/h1-2,5,7-8,10,14,26H,3-4,6H2,(H,25,27)(H,28,30,31)/b12-5+
InChIKeyKFRITARWVCHAAG-LFYBBSHMSA-N
XLogP3.00
TPSA124.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile (CID 58196396) is 2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile is N#Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile?
The InChIKey is KFRITARWVCHAAG-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H16ClN7O2/c22-16-7-15(2-1-11(16)9-23)25-17-8-18(26-14-3-4-14)29-20(27-17)13(10-24-29)5-12-6-19(30)28-21(12)31/h1-2,5,7-8,10,14,26H,3-4,6H2,(H,25,27)(H,28,30,31)/b12-5+.
What are the key properties of 2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile?
2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile has a molecular weight of 433.86 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile is sourced from PubChem (CID 58196396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).