N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide

C18H15BrN4O3 — CID 27831565

IUPACN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccnn2Cc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15BrN4O3/c1-12-2-5-14(10-16(12)23(25)26)18(24)21-17-8-9-20-22(17)11-13-3-6-15(19)7-4-13/h2-10H,11H2,1H3,(H,21,24)
InChIKeyVSOBJZKDMWOSCO-UHFFFAOYSA-N
MW415.25 g/mol
LogP4.16
Rot. Bonds5

About N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide (PubChem CID 27831565) has the molecular formula C18H15BrN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
PubChem CID27831565
Molecular FormulaC18H15BrN4O3
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccnn2Cc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15BrN4O3/c1-12-2-5-14(10-16(12)23(25)26)18(24)21-17-8-9-20-22(17)11-13-3-6-15(19)7-4-13/h2-10H,11H2,1H3,(H,21,24)
InChIKeyVSOBJZKDMWOSCO-UHFFFAOYSA-N
XLogP4.16
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 54.16
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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Related Compounds

N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 18102449
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-chlorobenzamide
CID 7504732
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
CID 86907615
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide
CID 16960619
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
5-bromo-2-iodo-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 112797900
4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43013777
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide
CID 55776819
N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide
CID 103819140
N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 112797938
N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 86894060

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide (CID 27831565) is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccnn2Cc2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The InChIKey is VSOBJZKDMWOSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3/c1-12-2-5-14(10-16(12)23(25)26)18(24)21-17-8-9-20-22(17)11-13-3-6-15(19)7-4-13/h2-10H,11H2,1H3,(H,21,24).
What are the key properties of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide has a molecular weight of 415.25 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 27831565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).