4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline

C13H16N4O2 — CID 103571418

IUPAC4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C13H16N4O2/c1-2-7-16-10-11(9-15-16)8-14-12-3-5-13(6-4-12)17(18)19/h3-6,9-10,14H,2,7-8H2,1H3
InChIKeyXXDNLJORHJJINA-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.81
Rot. Bonds6

About 4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline

4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline (PubChem CID 103571418) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
PubChem CID103571418
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C13H16N4O2/c1-2-7-16-10-11(9-15-16)8-14-12-3-5-13(6-4-12)17(18)19/h3-6,9-10,14H,2,7-8H2,1H3
InChIKeyXXDNLJORHJJINA-UHFFFAOYSA-N
XLogP2.81
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.81
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-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103569272
2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571413
N-[2-(4-methylpyrazol-1-yl)ethyl]-4-nitroaniline
CID 113233658
1-propyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126965152
1-ethyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126964986
2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol
CID 64829004
4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 75518391
2-fluoro-4-[(1-propylpyrazol-4-yl)methylamino]phenol
CID 103571528
2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol
CID 136575248
4-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758232
3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818064
4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole
CID 116805115

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline (CID 103571418) is 4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline is CCCn1cc(CNc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The InChIKey is XXDNLJORHJJINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-7-16-10-11(9-15-16)8-14-12-3-5-13(6-4-12)17(18)19/h3-6,9-10,14H,2,7-8H2,1H3.
What are the key properties of 4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline has a molecular weight of 260.30 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103571418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).