(3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C21H17ClFN5O2 — CID 58196675

IUPAC(3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cc(Cl)ccc4F)nc23)C(=O)N1
InChIInChI=1S/C21H17ClFN5O2/c22-14-1-4-17(23)11(6-14)7-16-9-18(25-15-2-3-15)28-20(26-16)13(10-24-28)5-12-8-19(29)27-21(12)30/h1,4-6,9-10,15,25H,2-3,7-8H2,(H,27,29,30)/b12-5+
InChIKeyNTDRFQJYSOTYIG-LFYBBSHMSA-N
MW425.85 g/mol
LogP3.12
Rot. Bonds5

About (3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196675) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is (3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196675
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name(3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cc(Cl)ccc4F)nc23)C(=O)N1
InChIInChI=1S/C21H17ClFN5O2/c22-14-1-4-17(23)11(6-14)7-16-9-18(25-15-2-3-15)28-20(26-16)13(10-24-28)5-12-8-19(29)27-21(12)30/h1,4-6,9-10,15,25H,2-3,7-8H2,(H,27,29,30)/b12-5+
InChIKeyNTDRFQJYSOTYIG-LFYBBSHMSA-N
XLogP3.12
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063225
Adenosine receptor antagonist 1
CID 156821369
N-[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66850717
N-(3-(3-chlorophenyl)-1-isopropyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66851201
8-(3-chloro-4-fluorophenyl)-N-[(5S)-1-ethyl-4,5,6,7-tetrahydroindazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 142607820
8-(3-chloro-4-fluorophenyl)-N-(1-ethyl-4,5,6,7-tetrahydroindazol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 145961933
8-(3-chloro-4-fluorophenyl)-N-[(5R)-1-ethyl-4,5,6,7-tetrahydroindazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 145963599
N-[2-(2-chlorophenyl)ethyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168967
N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168987
5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449145
5-(5-amino-7-(3-chlorophenyl)-2-((3-fluoropyrid in-2-yl)methyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)-l-methylpyridin-2(lH)-one
CID 146490905
2-chloro-6-(cyclopropylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165368559

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196675) is (3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cc(Cl)ccc4F)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is NTDRFQJYSOTYIG-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c22-14-1-4-17(23)11(6-14)7-16-9-18(25-15-2-3-15)28-20(26-16)13(10-24-28)5-12-8-19(29)27-21(12)30/h1,4-6,9-10,15,25H,2-3,7-8H2,(H,27,29,30)/b12-5+.
What are the key properties of (3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 425.85 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).