(2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

C13H11BrN4O3 — CID 99809949

IUPAC(2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Br)N1CCc2[nH]ncc2C1
InChIInChI=1S/C13H11BrN4O3/c14-11-5-9(18(20)21)1-2-10(11)13(19)17-4-3-12-8(7-17)6-15-16-12/h1-2,5-6H,3-4,7H2,(H,15,16)
InChIKeyQKXKVMOCMBNSNU-UHFFFAOYSA-N
MW351.16 g/mol
LogP2.28
Rot. Bonds2

About (2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

(2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 99809949) has the molecular formula C13H11BrN4O3 and a molecular weight of 351.16 g/mol. Its IUPAC name is (2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID99809949
Molecular FormulaC13H11BrN4O3
Molecular Weight351.16 g/mol
Exact Mass350.00
IUPAC Name(2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Br)N1CCc2[nH]ncc2C1
InChIInChI=1S/C13H11BrN4O3/c14-11-5-9(18(20)21)1-2-10(11)13(19)17-4-3-12-8(7-17)6-15-16-12/h1-2,5-6H,3-4,7H2,(H,15,16)
InChIKeyQKXKVMOCMBNSNU-UHFFFAOYSA-N
XLogP2.28
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of (2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (CID 99809949) is (2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for (2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for (2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is O=C(c1ccc([N+](=O)[O-])cc1Br)N1CCc2[nH]ncc2C1.
What is the InChIKey of (2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is QKXKVMOCMBNSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O3/c14-11-5-9(18(20)21)1-2-10(11)13(19)17-4-3-12-8(7-17)6-15-16-12/h1-2,5-6H,3-4,7H2,(H,15,16).
What are the key properties of (2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
(2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 351.16 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-nitrophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 99809949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).