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

C15H12ClN3O3 — CID 56948602

IUPACmethyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1nc2cc[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O3/c1-22-15(21)13-11(8-9-3-2-4-10(16)7-9)14(20)19-12(18-13)5-6-17-19/h2-7,17H,8H2,1H3
InChIKeyQXSKKZIQINZFKD-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.05
Rot. Bonds3

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

methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 56948602) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID56948602
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Namemethyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1nc2cc[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O3/c1-22-15(21)13-11(8-9-3-2-4-10(16)7-9)14(20)19-12(18-13)5-6-17-19/h2-7,17H,8H2,1H3
InChIKeyQXSKKZIQINZFKD-UHFFFAOYSA-N
XLogP2.05
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 56948602) is methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1nc2cc[nH]n2c(=O)c1Cc1cccc(Cl)c1.
What is the InChIKey of methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is QXSKKZIQINZFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-22-15(21)13-11(8-9-3-2-4-10(16)7-9)14(20)19-12(18-13)5-6-17-19/h2-7,17H,8H2,1H3.
What are the key properties of methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 317.73 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 56948602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).