6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H27N7O3 — CID 173135107

IUPAC6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CN(C(=C[N+](=O)[O-])NCC3CCCCC3)C2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C23H27N7O3/c31-23-19-12-25-30(18-9-5-2-6-10-18)22(19)26-21(27-23)17-13-28(14-17)20(15-29(32)33)24-11-16-7-3-1-4-8-16/h2,5-6,9-10,12,15-17,24H,1,3-4,7-8,11,13-14H2,(H,26,27,31)
InChIKeyCXCKUHCZVAQGQO-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.75
Rot. Bonds7

About 6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 173135107) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID173135107
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CN(C(=C[N+](=O)[O-])NCC3CCCCC3)C2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C23H27N7O3/c31-23-19-12-25-30(18-9-5-2-6-10-18)22(19)26-21(27-23)17-13-28(14-17)20(15-29(32)33)24-11-16-7-3-1-4-8-16/h2,5-6,9-10,12,15-17,24H,1,3-4,7-8,11,13-14H2,(H,26,27,31)
InChIKeyCXCKUHCZVAQGQO-UHFFFAOYSA-N
XLogP2.75
TPSA121.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 173135107) is 6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(C2CN(C(=C[N+](=O)[O-])NCC3CCCCC3)C2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CXCKUHCZVAQGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c31-23-19-12-25-30(18-9-5-2-6-10-18)22(19)26-21(27-23)17-13-28(14-17)20(15-29(32)33)24-11-16-7-3-1-4-8-16/h2,5-6,9-10,12,15-17,24H,1,3-4,7-8,11,13-14H2,(H,26,27,31).
What are the key properties of 6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 449.52 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 173135107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).