N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H19ClN4O2 — CID 4526204

IUPACN-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCc3ccccc3)c[nH]n2c(=O)c1Cc1ccccc1Cl
InChIInChI=1S/C22H19ClN4O2/c1-14-17(11-16-9-5-6-10-19(16)23)22(29)27-20(26-14)18(13-25-27)21(28)24-12-15-7-3-2-4-8-15/h2-10,13,25H,11-12H2,1H3,(H,24,28)
InChIKeyGDPBPEZFBHWLEQ-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.51
Rot. Bonds5

About N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4526204) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4526204
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC NameN-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCc3ccccc3)c[nH]n2c(=O)c1Cc1ccccc1Cl
InChIInChI=1S/C22H19ClN4O2/c1-14-17(11-16-9-5-6-10-19(16)23)22(29)27-20(26-14)18(13-25-27)21(28)24-12-15-7-3-2-4-8-15/h2-10,13,25H,11-12H2,1H3,(H,24,28)
InChIKeyGDPBPEZFBHWLEQ-UHFFFAOYSA-N
XLogP3.51
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4526204) is N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCc3ccccc3)c[nH]n2c(=O)c1Cc1ccccc1Cl.
What is the InChIKey of N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GDPBPEZFBHWLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-14-17(11-16-9-5-6-10-19(16)23)22(29)27-20(26-14)18(13-25-27)21(28)24-12-15-7-3-2-4-8-15/h2-10,13,25H,11-12H2,1H3,(H,24,28).
What are the key properties of N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4526204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).