5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C26H25Cl2N9O3 — CID 160792749

IUPAC5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Cl)nc23)C(=O)N1.O=Cc1cnn2c(NCC3CC3)cc(Cl)nc12
InChIInChI=1S/C15H14ClN5O2.C11H11ClN4O/c16-11-5-12(17-6-8-1-2-8)21-14(19-11)10(7-18-21)3-9-4-13(22)20-15(9)23;12-9-3-10(13-4-7-1-2-7)16-11(15-9)8(6-17)5-14-16/h3,5,7-8,17H,1-2,4,6H2,(H,20,22,23);3,5-7,13H,1-2,4H2/b9-3+;
InChIKeySCAOUSVPZRWELN-JSGFVSQVSA-N
MW582.45 g/mol
LogP3.65
Rot. Bonds8

About 5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 160792749) has the molecular formula C26H25Cl2N9O3 and a molecular weight of 582.45 g/mol. Its IUPAC name is 5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID160792749
Molecular FormulaC26H25Cl2N9O3
Molecular Weight582.45 g/mol
Exact Mass581.15
IUPAC Name5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Cl)nc23)C(=O)N1.O=Cc1cnn2c(NCC3CC3)cc(Cl)nc12
InChIInChI=1S/C15H14ClN5O2.C11H11ClN4O/c16-11-5-12(17-6-8-1-2-8)21-14(19-11)10(7-18-21)3-9-4-13(22)20-15(9)23;12-9-3-10(13-4-7-1-2-7)16-11(15-9)8(6-17)5-14-16/h3,5,7-8,17H,1-2,4,6H2,(H,20,22,23);3,5-7,13H,1-2,4H2/b9-3+;
InChIKeySCAOUSVPZRWELN-JSGFVSQVSA-N
XLogP3.65
TPSA147.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;2,2,2-trifluoroacetic acid
CID 157129855
(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196565
(3E)-3-[[5,7-bis(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314229
3-((5-Chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methylene)pyrrolidine-2,5-dione
CID 75603431
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 157942438
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate
CID 158118015
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate
CID 158227229
4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 158318815
4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;3-methylidenepyrrolidine-2,5-dione
CID 159530058
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 159955390
5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 161155686
tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 161877168

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 160792749) is 5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Cl)nc23)C(=O)N1.O=Cc1cnn2c(NCC3CC3)cc(Cl)nc12.
What is the InChIKey of 5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is SCAOUSVPZRWELN-JSGFVSQVSA-N. The full InChI is InChI=1S/C15H14ClN5O2.C11H11ClN4O/c16-11-5-12(17-6-8-1-2-8)21-14(19-11)10(7-18-21)3-9-4-13(22)20-15(9)23;12-9-3-10(13-4-7-1-2-7)16-11(15-9)8(6-17)5-14-16/h3,5,7-8,17H,1-2,4,6H2,(H,20,22,23);3,5-7,13H,1-2,4H2/b9-3+;.
What are the key properties of 5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 582.45 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 160792749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).