(2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate

C21H17N3O3 — CID 167833481

IUPAC(2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccccc1COC(=O)c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C21H17N3O3/c1-14-7-5-6-10-16(14)13-27-21(26)18-11-19-22-17(12-20(25)24(19)23-18)15-8-3-2-4-9-15/h2-12,23H,13H2,1H3
InChIKeyWKSQIGBRTAVWOK-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.36
Rot. Bonds4

About (2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate

(2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 167833481) has the molecular formula C21H17N3O3 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID167833481
Molecular FormulaC21H17N3O3
Molecular Weight359.38 g/mol
Exact Mass359.13
IUPAC Name(2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccccc1COC(=O)c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C21H17N3O3/c1-14-7-5-6-10-16(14)13-27-21(26)18-11-19-22-17(12-20(25)24(19)23-18)15-8-3-2-4-9-15/h2-12,23H,13H2,1H3
InChIKeyWKSQIGBRTAVWOK-UHFFFAOYSA-N
XLogP3.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 2818800
ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66974750
5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 90110904
acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 71270845
ethyl 5-(cyclopentylmethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206295
7-methyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 721644
2-methoxy-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 83095404
ethyl 5-(cyclopentyloxymethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205948
ethyl 5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 114514372
2-butyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155559035
3-[(2-methylphenyl)methyl]-6-phenylpyrimidin-4-one
CID 30462724
2-(methoxymethyl)-7-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
CID 165470667

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 167833481) is (2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccccc1COC(=O)c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of (2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is WKSQIGBRTAVWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-14-7-5-6-10-16(14)13-27-21(26)18-11-19-22-17(12-20(25)24(19)23-18)15-8-3-2-4-9-15/h2-12,23H,13H2,1H3.
What are the key properties of (2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
(2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 167833481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).