4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde

C12H12N4O3 — CID 83104968

IUPAC4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
SMILESCn1cc(CNc2ccc(C=O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H12N4O3/c1-15-7-10(6-14-15)5-13-11-3-2-9(8-17)4-12(11)16(18)19/h2-4,6-8,13H,5H2,1H3
InChIKeyBUWPHEONTBAYBA-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.75
Rot. Bonds5

About 4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde

4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde (PubChem CID 83104968) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
PubChem CID83104968
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
SMILESCn1cc(CNc2ccc(C=O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H12N4O3/c1-15-7-10(6-14-15)5-13-11-3-2-9(8-17)4-12(11)16(18)19/h2-4,6-8,13H,5H2,1H3
InChIKeyBUWPHEONTBAYBA-UHFFFAOYSA-N
XLogP1.75
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055
4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
CID 83104093
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
CID 112729353
4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
CID 114332727
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol
CID 136575248
4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde
CID 83107820

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde (CID 83104968) is 4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde is Cn1cc(CNc2ccc(C=O)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde?
The InChIKey is BUWPHEONTBAYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-15-7-10(6-14-15)5-13-11-3-2-9(8-17)4-12(11)16(18)19/h2-4,6-8,13H,5H2,1H3.
What are the key properties of 4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde?
4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde has a molecular weight of 260.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde is sourced from PubChem (CID 83104968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).