N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide

C19H17N5O3 — CID 3888032

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1C=NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3/c1-13-18(14(2)23(22-13)16-8-4-3-5-9-16)12-20-21-19(25)15-7-6-10-17(11-15)24(26)27/h3-12H,1-2H3,(H,21,25)
InChIKeyXTMGKFONWRUGOS-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.16
Rot. Bonds5

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 3888032) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
PubChem CID3888032
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1C=NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3/c1-13-18(14(2)23(22-13)16-8-4-3-5-9-16)12-20-21-19(25)15-7-6-10-17(11-15)24(26)27/h3-12H,1-2H3,(H,21,25)
InChIKeyXTMGKFONWRUGOS-UHFFFAOYSA-N
XLogP3.16
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 17126791
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 6200239
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16553512
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
CID 110506789
5-chloro-3-methyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 29259929
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998225
4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline
CID 126001852
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24549001
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide (CID 3888032) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide is Cc1nn(-c2ccccc2)c(C)c1C=NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The InChIKey is XTMGKFONWRUGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-13-18(14(2)23(22-13)16-8-4-3-5-9-16)12-20-21-19(25)15-7-6-10-17(11-15)24(26)27/h3-12H,1-2H3,(H,21,25).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide has a molecular weight of 363.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 3888032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).