5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C27H28N10O6 — CID 157452566

IUPAC5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)n1nc(-c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1N.CC(C)n1nc(-c2cccc([N+](=O)[O-])c2)c2c(=O)[nH]cnc21
InChIInChI=1S/C14H13N5O3.C13H15N5O3/c1-8(2)18-13-11(14(20)16-7-15-13)12(17-18)9-4-3-5-10(6-9)19(21)22;1-7(2)17-12(14)10(13(15)19)11(16-17)8-4-3-5-9(6-8)18(20)21/h3-8H,1-2H3,(H,15,16,20);3-7H,14H2,1-2H3,(H2,15,19)
InChIKeyBSYXDLSIMPUTDV-UHFFFAOYSA-N
MW588.59 g/mol
LogP4.00
Rot. Bonds7

About 5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one

5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 157452566) has the molecular formula C27H28N10O6 and a molecular weight of 588.59 g/mol. Its IUPAC name is 5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID157452566
Molecular FormulaC27H28N10O6
Molecular Weight588.59 g/mol
Exact Mass588.22
IUPAC Name5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)n1nc(-c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1N.CC(C)n1nc(-c2cccc([N+](=O)[O-])c2)c2c(=O)[nH]cnc21
InChIInChI=1S/C14H13N5O3.C13H15N5O3/c1-8(2)18-13-11(14(20)16-7-15-13)12(17-18)9-4-3-5-10(6-9)19(21)22;1-7(2)17-12(14)10(13(15)19)11(16-17)8-4-3-5-9(6-8)18(20)21/h3-8H,1-2H3,(H,15,16,20);3-7H,14H2,1-2H3,(H2,15,19)
InChIKeyBSYXDLSIMPUTDV-UHFFFAOYSA-N
XLogP4.00
TPSA236.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine
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2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid
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dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 5224023
1-ethyl-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
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4-imidazol-1-yl-3-methylsulfanyl-5-(3-nitrophenyl)-1-propan-2-ylpyrazole
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CID 10331419
5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine
CID 80974718
8-amino-7-(3-nitrophenyl)-1H-purin-6-one
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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 157452566) is 5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)n1nc(-c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1N.CC(C)n1nc(-c2cccc([N+](=O)[O-])c2)c2c(=O)[nH]cnc21.
What is the InChIKey of 5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BSYXDLSIMPUTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3.C13H15N5O3/c1-8(2)18-13-11(14(20)16-7-15-13)12(17-18)9-4-3-5-10(6-9)19(21)22;1-7(2)17-12(14)10(13(15)19)11(16-17)8-4-3-5-9(6-8)18(20)21/h3-8H,1-2H3,(H,15,16,20);3-7H,14H2,1-2H3,(H2,15,19).
What are the key properties of 5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 588.59 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-nitrophenyl)-1-propan-2-ylpyrazole-4-carboxamide;3-(3-nitrophenyl)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 157452566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).