1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H17F2N5O3 — CID 137176912

IUPAC1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2[N+](=O)[O-])nc2c1cnn2C1CCC(F)(F)CC1
InChIInChI=1S/C18H17F2N5O3/c19-18(20)7-5-12(6-8-18)24-16-13(10-21-24)17(26)23-15(22-16)9-11-3-1-2-4-14(11)25(27)28/h1-4,10,12H,5-9H2,(H,22,23,26)
InChIKeyPZKUZFSZLJJUHA-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.37
Rot. Bonds4

About 1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137176912) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137176912
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2[N+](=O)[O-])nc2c1cnn2C1CCC(F)(F)CC1
InChIInChI=1S/C18H17F2N5O3/c19-18(20)7-5-12(6-8-18)24-16-13(10-21-24)17(26)23-15(22-16)9-11-3-1-2-4-14(11)25(27)28/h1-4,10,12H,5-9H2,(H,22,23,26)
InChIKeyPZKUZFSZLJJUHA-UHFFFAOYSA-N
XLogP3.37
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.37
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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Related Compounds

6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908546
6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908672
1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912143
1-(oxan-4-yl)-6-[[2-(1H-pyrazol-5-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912172
1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912138
1-(4-fluorocyclohexyl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135862984
1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137100342
1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide
CID 91357018
ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate
CID 146659529
6-(cyclopropylmethyl)-1-(thian-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908601
6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908596
1-(oxan-4-yl)-6-(3,3,3-trifluoropropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908588

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137176912) is 1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2[N+](=O)[O-])nc2c1cnn2C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PZKUZFSZLJJUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3/c19-18(20)7-5-12(6-8-18)24-16-13(10-21-24)17(26)23-15(22-16)9-11-3-1-2-4-14(11)25(27)28/h1-4,10,12H,5-9H2,(H,22,23,26).
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 389.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137176912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).