(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate

C16H17N5O3 — CID 135789938

IUPAC(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate
SMILESCN(C)Cc1ccc(C(=O)OCn2ncc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C16H17N5O3/c1-20(2)8-11-3-5-12(6-4-11)16(23)24-10-21-14-13(7-19-21)15(22)18-9-17-14/h3-7,9H,8,10H2,1-2H3,(H,17,18,22)
InChIKeyIQVQSCHJZPGVOF-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.00
Rot. Bonds5

About (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate

(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate (PubChem CID 135789938) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate.

Molecular Properties

Compound Name(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate
PubChem CID135789938
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate
SMILESCN(C)Cc1ccc(C(=O)OCn2ncc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C16H17N5O3/c1-20(2)8-11-3-5-12(6-4-11)16(23)24-10-21-14-13(7-19-21)15(22)18-9-17-14/h3-7,9H,8,10H2,1-2H3,(H,17,18,22)
InChIKeyIQVQSCHJZPGVOF-UHFFFAOYSA-N
XLogP1.00
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[3-[(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pentan-3-yl]benzoate
CID 136059337
Methyl 4-[(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)methyl]benzoate
CID 16027154
Ethyl 5-benzamido-1-[2-(benzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 6620111
Ethyl 5-(3-fluorobenzamido)-1-[2-(3-fluorobenzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 12005147
methyl 4-[[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]benzoate
CID 57878353
ethyl 2-(2-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamido)benzoate
CID 3243625
Methyl 4-[[4-[5-(cyclopentanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 24790678
methyl 4-[(4-{5-[(cyclopropylcarbonyl)amino]-1H-pyrazol-1-yl}-1-piperidinyl)methyl]benzoate
CID 24817369
Ethyl 5-(2-fluorobenzamido)-1-[2-(2-fluorobenzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 6622694
Ethyl 5-(4-fluorobenzamido)-1-[2-(4-fluorobenzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 12005124
(4-oxo-2H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl 4-(morpholin-4-ylmethyl)benzoate
CID 135789953
1-[[3-(Morpholinomethyl)benzoyloxy]methyl]-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135789954

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate?
The IUPAC name of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate (CID 135789938) is (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate.
What is the SMILES notation for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate?
The canonical SMILES for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate is CN(C)Cc1ccc(C(=O)OCn2ncc3c(=O)[nH]cnc32)cc1.
What is the InChIKey of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate?
The InChIKey is IQVQSCHJZPGVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-20(2)8-11-3-5-12(6-4-11)16(23)24-10-21-14-13(7-19-21)15(22)18-9-17-14/h3-7,9H,8,10H2,1-2H3,(H,17,18,22).
What are the key properties of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate?
(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate has a molecular weight of 327.34 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate is sourced from PubChem (CID 135789938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).