3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide

C14H15BrN4O3 — CID 1757646

IUPAC3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-propylbenzamide
SMILESCCCNC(=O)C1=CC=CC(=C1)CN2C=C(C(=N2)[N+](=O)[O-])Br
InChIInChI=1S/C14H15BrN4O3/c1-2-6-16-14(20)11-5-3-4-10(7-11)8-18-9-12(15)13(17-18)19(21)22/h3-5,7,9H,2,6,8H2,1H3,(H,16,20)
InChIKeyNIYIDGPBRKIGMD-UHFFFAOYSA-N
MW367.20 g/mol
LogP2.90
Rot. Bonds5

About 3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide

3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide (PubChem CID 1757646) has the molecular formula C14H15BrN4O3 and a molecular weight of 367.20 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide
PubChem CID1757646
Molecular FormulaC14H15BrN4O3
Molecular Weight367.20 g/mol
Exact Mass366.03
IUPAC Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-propylbenzamide
SMILESCCCNC(=O)C1=CC=CC(=C1)CN2C=C(C(=N2)[N+](=O)[O-])Br
InChIInChI=1S/C14H15BrN4O3/c1-2-6-16-14(20)11-5-3-4-10(7-11)8-18-9-12(15)13(17-18)19(21)22/h3-5,7,9H,2,6,8H2,1H3,(H,16,20)
InChIKeyNIYIDGPBRKIGMD-UHFFFAOYSA-N
XLogP2.90
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity404

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.90
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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Related Compounds

3-((4-Bromo-3-nitro-1H-pyrazol-1-yl)methyl)benzoic acid hydrazide
CID 843258
4-Methylphenyl 3-nitropyrazolyl ketone
CID 699665
(3-nitro-1H-pyrazol-1-yl)(phenyl)methanone
CID 700133
3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide
CID 1017761
3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methylphenyl)benzamide
CID 4173677
2-(4-bromo-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide
CID 2961841
{3-[(4-bromo-3-nitro-1H-pyrazol-1-yl)methyl]phenyl}(2-methylpiperidin-1-yl)methanone
CID 19617376
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 5129594
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1222370
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide
CID 4684966
[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4766052
3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 5140199

Frequently Asked Questions

What is the IUPAC name of 3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide?
The IUPAC name of 3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide (CID 1757646) is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-propylbenzamide.
What is the SMILES notation for 3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide?
The canonical SMILES for 3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide is CCCNC(=O)C1=CC=CC(=C1)CN2C=C(C(=N2)[N+](=O)[O-])Br.
What is the InChIKey of 3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide?
The InChIKey is NIYIDGPBRKIGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3/c1-2-6-16-14(20)11-5-3-4-10(7-11)8-18-9-12(15)13(17-18)19(21)22/h3-5,7,9H,2,6,8H2,1H3,(H,16,20).
What are the key properties of 3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide?
3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide has a molecular weight of 367.20 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-({4-bromo-3-nitro-1H-pyrazol-1-yl}methyl)-N-propylbenzamide is sourced from PubChem (CID 1757646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).