2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide

C13H16BrN5O3 — CID 55874672

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide
SMILESN#CC1(NC(=O)Cn2cc(Br)c([N+](=O)[O-])n2)CCCCCC1
InChIInChI=1S/C13H16BrN5O3/c14-10-7-18(17-12(10)19(21)22)8-11(20)16-13(9-15)5-3-1-2-4-6-13/h7H,1-6,8H2,(H,16,20)
InChIKeyALKAPEBOXMZKKF-UHFFFAOYSA-N
MW370.21 g/mol
LogP2.29
Rot. Bonds4

About 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide

2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide (PubChem CID 55874672) has the molecular formula C13H16BrN5O3 and a molecular weight of 370.21 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide
PubChem CID55874672
Molecular FormulaC13H16BrN5O3
Molecular Weight370.21 g/mol
Exact Mass369.04
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide
SMILESN#CC1(NC(=O)Cn2cc(Br)c([N+](=O)[O-])n2)CCCCCC1
InChIInChI=1S/C13H16BrN5O3/c14-10-7-18(17-12(10)19(21)22)8-11(20)16-13(9-15)5-3-1-2-4-6-13/h7H,1-6,8H2,(H,16,20)
InChIKeyALKAPEBOXMZKKF-UHFFFAOYSA-N
XLogP2.29
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 52.29
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

N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47289941
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 47061724
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
N-(1-cyanocyclohexyl)-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7431279
2-(azocan-1-yl)-N-(1-cyanocyclopentyl)acetamide
CID 2472458
N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide
CID 47083666
2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 47300970
2-bromo-N-(1-cyanocycloheptyl)acetamide
CID 63680243
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9111333
N-(1-cyanocyclohexyl)-2-(3-cyclopropyl-6-oxopyridazin-1-yl)acetamide
CID 122246431

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide (CID 55874672) is 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide is N#CC1(NC(=O)Cn2cc(Br)c([N+](=O)[O-])n2)CCCCCC1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide?
The InChIKey is ALKAPEBOXMZKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O3/c14-10-7-18(17-12(10)19(21)22)8-11(20)16-13(9-15)5-3-1-2-4-6-13/h7H,1-6,8H2,(H,16,20).
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide?
2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide has a molecular weight of 370.21 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide is sourced from PubChem (CID 55874672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).