1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C16H17N5O3 — CID 135815251

IUPAC1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(Cc3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C16H17N5O3/c1-3-5-12-14-15(20(2)19-12)16(22)18-13(17-14)9-10-6-4-7-11(8-10)21(23)24/h4,6-8H,3,5,9H2,1-2H3,(H,17,18,22)
InChIKeyGKUVRICRABHMIA-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.11
Rot. Bonds5

About 1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135815251) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135815251
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(Cc3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C16H17N5O3/c1-3-5-12-14-15(20(2)19-12)16(22)18-13(17-14)9-10-6-4-7-11(8-10)21(23)24/h4,6-8H,3,5,9H2,1-2H3,(H,17,18,22)
InChIKeyGKUVRICRABHMIA-UHFFFAOYSA-N
XLogP2.11
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135815251) is 1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(Cc3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of 1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GKUVRICRABHMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-3-5-12-14-15(20(2)19-12)16(22)18-13(17-14)9-10-6-4-7-11(8-10)21(23)24/h4,6-8H,3,5,9H2,1-2H3,(H,17,18,22).
What are the key properties of 1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 327.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(3-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135815251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).