N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide

C17H13BrN4O3 — CID 19403842

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
SMILESO=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN4O3/c18-14-6-4-12(5-7-14)10-21-11-15(9-19-21)20-17(23)13-2-1-3-16(8-13)22(24)25/h1-9,11H,10H2,(H,20,23)
InChIKeyIYUNXZPXHDSYIA-UHFFFAOYSA-N
MW401.22 g/mol
LogP3.85
Rot. Bonds5

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide (PubChem CID 19403842) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
PubChem CID19403842
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
SMILESO=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN4O3/c18-14-6-4-12(5-7-14)10-21-11-15(9-19-21)20-17(23)13-2-1-3-16(8-13)22(24)25/h1-9,11H,10H2,(H,20,23)
InChIKeyIYUNXZPXHDSYIA-UHFFFAOYSA-N
XLogP3.85
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.85
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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Related Compounds

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19403915
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide
CID 19404043
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19403924
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19403856
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19403933
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
3-bromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336537
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-cyanobenzamide
CID 35277892
3-[(4-bromophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338210
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19404020
3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471227

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide (CID 19403842) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide is O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide?
The InChIKey is IYUNXZPXHDSYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c18-14-6-4-12(5-7-14)10-21-11-15(9-19-21)20-17(23)13-2-1-3-16(8-13)22(24)25/h1-9,11H,10H2,(H,20,23).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide has a molecular weight of 401.22 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide is sourced from PubChem (CID 19403842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).