N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine

C19H18N4O2 — CID 134328785

IUPACN-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine
SMILESCc1nn(Cc2cccc([N+](=O)[O-])c2)c(C)c1/N=C/c1ccccc1
InChIInChI=1S/C19H18N4O2/c1-14-19(20-12-16-7-4-3-5-8-16)15(2)22(21-14)13-17-9-6-10-18(11-17)23(24)25/h3-12H,13H2,1-2H3/b20-12+
InChIKeyFOQCXHFNKSNYRD-UDWIEESQSA-N
MW334.38 g/mol
LogP4.21
Rot. Bonds5

About N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine

N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine (PubChem CID 134328785) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine
PubChem CID134328785
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC NameN-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine
SMILESCc1nn(Cc2cccc([N+](=O)[O-])c2)c(C)c1/N=C/c1ccccc1
InChIInChI=1S/C19H18N4O2/c1-14-19(20-12-16-7-4-3-5-8-16)15(2)22(21-14)13-17-9-6-10-18(11-17)23(24)25/h3-12H,13H2,1-2H3/b20-12+
InChIKeyFOQCXHFNKSNYRD-UDWIEESQSA-N
XLogP4.21
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559
3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one
CID 10424814
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 22206344
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 27870291
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
CID 113274124
2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one
CID 3768160
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
1-(3-nitrophenyl)-N-pyridin-2-ylmethanimine
CID 692052

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine?
The IUPAC name of N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine (CID 134328785) is N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine.
What is the SMILES notation for N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine?
The canonical SMILES for N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine is Cc1nn(Cc2cccc([N+](=O)[O-])c2)c(C)c1/N=C/c1ccccc1.
What is the InChIKey of N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine?
The InChIKey is FOQCXHFNKSNYRD-UDWIEESQSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-14-19(20-12-16-7-4-3-5-8-16)15(2)22(21-14)13-17-9-6-10-18(11-17)23(24)25/h3-12H,13H2,1-2H3/b20-12+.
What are the key properties of N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine?
N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine has a molecular weight of 334.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine is sourced from PubChem (CID 134328785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).