4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide

C21H22N4O3 — CID 19629363

IUPAC4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O3/c1-13-5-8-17(12-20(13)25(27)28)21(26)22-18-9-6-16(7-10-18)11-19-14(2)23-24(4)15(19)3/h5-10,12H,11H2,1-4H3,(H,22,26)
InChIKeyDFRZUGFOZBWNHR-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.10
Rot. Bonds5

About 4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide

4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide (PubChem CID 19629363) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
PubChem CID19629363
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O3/c1-13-5-8-17(12-20(13)25(27)28)21(26)22-18-9-6-16(7-10-18)11-19-14(2)23-24(4)15(19)3/h5-10,12H,11H2,1-4H3,(H,22,26)
InChIKeyDFRZUGFOZBWNHR-UHFFFAOYSA-N
XLogP4.10
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.10
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

4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 22781791
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
2,2-dimethyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]propanamide
CID 959383
3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 9247878
3-methyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]butanamide
CID 959379
4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1333319
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
CID 3019588
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide (CID 19629363) is 4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(Cc3c(C)nn(C)c3C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
The InChIKey is DFRZUGFOZBWNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-5-8-17(12-20(13)25(27)28)21(26)22-18-9-6-16(7-10-18)11-19-14(2)23-24(4)15(19)3/h5-10,12H,11H2,1-4H3,(H,22,26).
What are the key properties of 4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide has a molecular weight of 378.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 19629363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).