N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine

C16H17N5O2 — CID 67547857

IUPACN,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine
SMILESCC(c1cc(-c2ccc([N+](=O)[O-])cc2)c2cn[nH]c2n1)N(C)C
InChIInChI=1S/C16H17N5O2/c1-10(20(2)3)15-8-13(14-9-17-19-16(14)18-15)11-4-6-12(7-5-11)21(22)23/h4-10H,1-3H3,(H,17,18,19)
InChIKeyBRTXQBFOTNPSBM-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.16
Rot. Bonds4

About N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine

N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine (PubChem CID 67547857) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine
PubChem CID67547857
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC NameN,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine
SMILESCC(c1cc(-c2ccc([N+](=O)[O-])cc2)c2cn[nH]c2n1)N(C)C
InChIInChI=1S/C16H17N5O2/c1-10(20(2)3)15-8-13(14-9-17-19-16(14)18-15)11-4-6-12(7-5-11)21(22)23/h4-10H,1-3H3,(H,17,18,19)
InChIKeyBRTXQBFOTNPSBM-UHFFFAOYSA-N
XLogP3.16
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine?
The IUPAC name of N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine (CID 67547857) is N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine is CC(c1cc(-c2ccc([N+](=O)[O-])cc2)c2cn[nH]c2n1)N(C)C.
What is the InChIKey of N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine?
The InChIKey is BRTXQBFOTNPSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-10(20(2)3)15-8-13(14-9-17-19-16(14)18-15)11-4-6-12(7-5-11)21(22)23/h4-10H,1-3H3,(H,17,18,19).
What are the key properties of N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine?
N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine has a molecular weight of 311.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-(4-nitrophenyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]ethanamine is sourced from PubChem (CID 67547857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).