4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine

C19H18N8O2 — CID 66649976

IUPAC4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(-c2cnc(C3CCN(c4ncnc5[nH]ncc45)CC3)[nH]2)c1
InChIInChI=1S/C19H18N8O2/c28-27(29)14-3-1-2-13(8-14)16-10-20-17(24-16)12-4-6-26(7-5-12)19-15-9-23-25-18(15)21-11-22-19/h1-3,8-12H,4-7H2,(H,20,24)(H,21,22,23,25)
InChIKeyKQBBNBYKMHRFHN-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.04
Rot. Bonds4

About 4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine

4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (PubChem CID 66649976) has the molecular formula C19H18N8O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
PubChem CID66649976
Molecular FormulaC19H18N8O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(-c2cnc(C3CCN(c4ncnc5[nH]ncc45)CC3)[nH]2)c1
InChIInChI=1S/C19H18N8O2/c28-27(29)14-3-1-2-13(8-14)16-10-20-17(24-16)12-4-6-26(7-5-12)19-15-9-23-25-18(15)21-11-22-19/h1-3,8-12H,4-7H2,(H,20,24)(H,21,22,23,25)
InChIKeyKQBBNBYKMHRFHN-UHFFFAOYSA-N
XLogP3.04
TPSA129.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine;hydrochloride
CID 90169604
1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 84818655
4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 138511220
4-(azetidin-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 131087765
1-(6-nitroquinazolin-4-yl)piperidin-4-amine
CID 64589076
5-fluoro-4-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
CID 90169685
4-[4-[4-(3,4-difluorophenyl)-1-methylimidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine;hydrochloride
CID 90169652
4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110435887
2-[4-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]pyridine
CID 10156114
4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 133337363
5-(3-bromophenyl)-2-cyclopropyl-1H-imidazole
CID 89481039
ethyl 1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 42226847

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (CID 66649976) is 4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is O=[N+]([O-])c1cccc(-c2cnc(C3CCN(c4ncnc5[nH]ncc45)CC3)[nH]2)c1.
What is the InChIKey of 4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The InChIKey is KQBBNBYKMHRFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O2/c28-27(29)14-3-1-2-13(8-14)16-10-20-17(24-16)12-4-6-26(7-5-12)19-15-9-23-25-18(15)21-11-22-19/h1-3,8-12H,4-7H2,(H,20,24)(H,21,22,23,25).
What are the key properties of 4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine has a molecular weight of 390.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3-nitrophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 66649976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).