5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C14H13N5O4 — CID 110892019

IUPAC5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1CCCO
InChIInChI=1S/C14H13N5O4/c20-7-3-6-17-9-15-13-10(14(17)21)8-16-18(13)11-4-1-2-5-12(11)19(22)23/h1-2,4-5,8-9,20H,3,6-7H2
InChIKeyQKJNJQJWZCIHRB-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.87
Rot. Bonds5

About 5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 110892019) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID110892019
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1CCCO
InChIInChI=1S/C14H13N5O4/c20-7-3-6-17-9-15-13-10(14(17)21)8-16-18(13)11-4-1-2-5-12(11)19(22)23/h1-2,4-5,8-9,20H,3,6-7H2
InChIKeyQKJNJQJWZCIHRB-UHFFFAOYSA-N
XLogP0.87
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
CID 86992251
5-(2-butoxyethyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 47060502
5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426252
5-[2-(2-chlorophenoxy)ethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426215
2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylphenyl)acetamide
CID 46426265
2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide
CID 46426244
N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 43068176
N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426280
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426295
5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 112840078
5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 78881077
5-[(4-bromo-2-fluorophenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46435813

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 110892019) is 5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1CCCO.
What is the InChIKey of 5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QKJNJQJWZCIHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c20-7-3-6-17-9-15-13-10(14(17)21)8-16-18(13)11-4-1-2-5-12(11)19(22)23/h1-2,4-5,8-9,20H,3,6-7H2.
What are the key properties of 5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 315.29 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 110892019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).