(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate

C16H12N4O4 — CID 167743320

IUPAC(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)n3[nH]cc(C#N)c3n2)cc1
InChIInChI=1S/C16H12N4O4/c1-23-13-4-2-10(3-5-13)16(22)24-9-12-6-14(21)20-15(19-12)11(7-17)8-18-20/h2-6,8,18H,9H2,1H3
InChIKeyDNUNGAYNAYYUNA-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.26
Rot. Bonds4

About (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate

(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate (PubChem CID 167743320) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate.

Molecular Properties

Compound Name(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate
PubChem CID167743320
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)n3[nH]cc(C#N)c3n2)cc1
InChIInChI=1S/C16H12N4O4/c1-23-13-4-2-10(3-5-13)16(22)24-9-12-6-14(21)20-15(19-12)11(7-17)8-18-20/h2-6,8,18H,9H2,1H3
InChIKeyDNUNGAYNAYYUNA-UHFFFAOYSA-N
XLogP1.26
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 6-methoxypyrazine-2-carboxylate
CID 167756699
(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methoxybenzoate
CID 46339749
2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid
CID 171713982
5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167914588
5-(hydroxymethyl)-6-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 118908453
5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167860689
5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167855187
5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167852685
(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methoxybenzoate
CID 46339751
5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90109319
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 46343592
5-[[(1-cyclopentyl-2-hydroxyethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167908806

Frequently Asked Questions

What is the IUPAC name of (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate?
The IUPAC name of (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate (CID 167743320) is (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate.
What is the SMILES notation for (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate?
The canonical SMILES for (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate is COc1ccc(C(=O)OCc2cc(=O)n3[nH]cc(C#N)c3n2)cc1.
What is the InChIKey of (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate?
The InChIKey is DNUNGAYNAYYUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-23-13-4-2-10(3-5-13)16(22)24-9-12-6-14(21)20-15(19-12)11(7-17)8-18-20/h2-6,8,18H,9H2,1H3.
What are the key properties of (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate?
(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate has a molecular weight of 324.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate is sourced from PubChem (CID 167743320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).