3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one

C23H31N5O — CID 58584051

IUPAC3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCN(CC)c1ccc(/N=C2\C(C)=Nn3c2nc(C(C)C)c(C(C)C)c3=O)cc1
InChIInChI=1S/C23H31N5O/c1-8-27(9-2)18-12-10-17(11-13-18)24-21-16(7)26-28-22(21)25-20(15(5)6)19(14(3)4)23(28)29/h10-15H,8-9H2,1-7H3/b24-21+
InChIKeyAOUJGHNCERTQRL-DARPEHSRSA-N
MW393.54 g/mol
LogP4.69
Rot. Bonds6

About 3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one

3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 58584051) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID58584051
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCN(CC)c1ccc(/N=C2\C(C)=Nn3c2nc(C(C)C)c(C(C)C)c3=O)cc1
InChIInChI=1S/C23H31N5O/c1-8-27(9-2)18-12-10-17(11-13-18)24-21-16(7)26-28-22(21)25-20(15(5)6)19(14(3)4)23(28)29/h10-15H,8-9H2,1-7H3/b24-21+
InChIKeyAOUJGHNCERTQRL-DARPEHSRSA-N
XLogP4.69
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one (CID 58584051) is 3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one is CCN(CC)c1ccc(/N=C2\C(C)=Nn3c2nc(C(C)C)c(C(C)C)c3=O)cc1.
What is the InChIKey of 3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AOUJGHNCERTQRL-DARPEHSRSA-N. The full InChI is InChI=1S/C23H31N5O/c1-8-27(9-2)18-12-10-17(11-13-18)24-21-16(7)26-28-22(21)25-20(15(5)6)19(14(3)4)23(28)29/h10-15H,8-9H2,1-7H3/b24-21+.
What are the key properties of 3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one?
3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 393.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58584051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).