3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C24H22N8O2 — CID 67051913

IUPAC3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cnn3c(NCC4CC4)cc(Nc4ccc(-n5cccn5)cc4)nc23)C(=O)N1
InChIInChI=1S/C24H22N8O2/c33-22-11-16(24(34)30-22)10-17-14-27-32-21(25-13-15-2-3-15)12-20(29-23(17)32)28-18-4-6-19(7-5-18)31-9-1-8-26-31/h1,4-10,12,14-15,25H,2-3,11,13H2,(H,28,29)(H,30,33,34)
InChIKeyHGMXMYGKGOVTMS-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.91
Rot. Bonds7

About 3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 67051913) has the molecular formula C24H22N8O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID67051913
Molecular FormulaC24H22N8O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cnn3c(NCC4CC4)cc(Nc4ccc(-n5cccn5)cc4)nc23)C(=O)N1
InChIInChI=1S/C24H22N8O2/c33-22-11-16(24(34)30-22)10-17-14-27-32-21(25-13-15-2-3-15)12-20(29-23(17)32)28-18-4-6-19(7-5-18)31-9-1-8-26-31/h1,4-10,12,14-15,25H,2-3,11,13H2,(H,28,29)(H,30,33,34)
InChIKeyHGMXMYGKGOVTMS-UHFFFAOYSA-N
XLogP2.91
TPSA118.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 67051913) is 3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1CC(=Cc2cnn3c(NCC4CC4)cc(Nc4ccc(-n5cccn5)cc4)nc23)C(=O)N1.
What is the InChIKey of 3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is HGMXMYGKGOVTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2/c33-22-11-16(24(34)30-22)10-17-14-27-32-21(25-13-15-2-3-15)12-20(29-23(17)32)28-18-4-6-19(7-5-18)31-9-1-8-26-31/h1,4-10,12,14-15,25H,2-3,11,13H2,(H,28,29)(H,30,33,34).
What are the key properties of 3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 454.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 67051913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).