N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide

C23H21ClN4O2 — CID 96527983

IUPACN-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N(c1ccccc1)[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O2/c1-15-20(23(30)28-21(26-15)12-13-25-28)14-22(29)27(19-6-4-3-5-7-19)16(2)17-8-10-18(24)11-9-17/h3-13,16,25H,14H2,1-2H3/t16-/m1/s1
InChIKeyNKKQLTKBNANDKT-MRXNPFEDSA-N
MW420.90 g/mol
LogP4.32
Rot. Bonds5

About N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide

N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide (PubChem CID 96527983) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide
PubChem CID96527983
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC NameN-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N(c1ccccc1)[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O2/c1-15-20(23(30)28-21(26-15)12-13-25-28)14-22(29)27(19-6-4-3-5-7-19)16(2)17-8-10-18(24)11-9-17/h3-13,16,25H,14H2,1-2H3/t16-/m1/s1
InChIKeyNKKQLTKBNANDKT-MRXNPFEDSA-N
XLogP4.32
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide (CID 96527983) is N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide is Cc1nc2cc[nH]n2c(=O)c1CC(=O)N(c1ccccc1)[C@H](C)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide?
The InChIKey is NKKQLTKBNANDKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-15-20(23(30)28-21(26-15)12-13-25-28)14-22(29)27(19-6-4-3-5-7-19)16(2)17-8-10-18(24)11-9-17/h3-13,16,25H,14H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide?
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide has a molecular weight of 420.90 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide is sourced from PubChem (CID 96527983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).