N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide

C15H9Cl2N5O3 — CID 176542639

IUPACN-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESN=C=c1cnn2c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc12
InChIInChI=1S/C15H9Cl2N5O3/c16-9-2-1-7(3-10(9)17)5-19-14(24)11-12(23)15(25)22-13(21-11)8(4-18)6-20-22/h1-3,6,18,23H,5H2,(H,19,24)
InChIKeyAELVRKGUYYZTFK-UHFFFAOYSA-N
MW378.18 g/mol
LogP0.67
Rot. Bonds3

About N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide

N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 176542639) has the molecular formula C15H9Cl2N5O3 and a molecular weight of 378.18 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID176542639
Molecular FormulaC15H9Cl2N5O3
Molecular Weight378.18 g/mol
Exact Mass377.01
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESN=C=c1cnn2c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc12
InChIInChI=1S/C15H9Cl2N5O3/c16-9-2-1-7(3-10(9)17)5-19-14(24)11-12(23)15(25)22-13(21-11)8(4-18)6-20-22/h1-3,6,18,23H,5H2,(H,19,24)
InChIKeyAELVRKGUYYZTFK-UHFFFAOYSA-N
XLogP0.67
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 176542639) is N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide is N=C=c1cnn2c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is AELVRKGUYYZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N5O3/c16-9-2-1-7(3-10(9)17)5-19-14(24)11-12(23)15(25)22-13(21-11)8(4-18)6-20-22/h1-3,6,18,23H,5H2,(H,19,24).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 378.18 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(iminomethylidene)-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 176542639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).