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

C22H18Cl2N4O2 — CID 15988879

IUPACN-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCc3ccccc3Cl)c[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C22H18Cl2N4O2/c1-13-17(10-14-5-4-7-16(23)9-14)22(30)28-20(27-13)18(12-26-28)21(29)25-11-15-6-2-3-8-19(15)24/h2-9,12,26H,10-11H2,1H3,(H,25,29)
InChIKeyHGQBTPFBZYYVFO-UHFFFAOYSA-N
MW441.32 g/mol
LogP4.16
Rot. Bonds5

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

N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 15988879) has the molecular formula C22H18Cl2N4O2 and a molecular weight of 441.32 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID15988879
Molecular FormulaC22H18Cl2N4O2
Molecular Weight441.32 g/mol
Exact Mass440.08
IUPAC NameN-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCc3ccccc3Cl)c[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C22H18Cl2N4O2/c1-13-17(10-14-5-4-7-16(23)9-14)22(30)28-20(27-13)18(12-26-28)21(29)25-11-15-6-2-3-8-19(15)24/h2-9,12,26H,10-11H2,1H3,(H,25,29)
InChIKeyHGQBTPFBZYYVFO-UHFFFAOYSA-N
XLogP4.16
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 15988879) is N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCc3ccccc3Cl)c[nH]n2c(=O)c1Cc1cccc(Cl)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HGQBTPFBZYYVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2/c1-13-17(10-14-5-4-7-16(23)9-14)22(30)28-20(27-13)18(12-26-28)21(29)25-11-15-6-2-3-8-19(15)24/h2-9,12,26H,10-11H2,1H3,(H,25,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 441.32 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 15988879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).