N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline

C13H16N4O3 — CID 103569262

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline
SMILESCCn1cc(CNc2ccc(OC)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H16N4O3/c1-3-16-9-10(8-15-16)7-14-12-5-4-11(20-2)6-13(12)17(18)19/h4-6,8-9,14H,3,7H2,1-2H3
InChIKeySINVROOXWDQIRW-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.43
Rot. Bonds6

About N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline

N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline (PubChem CID 103569262) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline
PubChem CID103569262
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline
SMILESCCn1cc(CNc2ccc(OC)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H16N4O3/c1-3-16-9-10(8-15-16)7-14-12-5-4-11(20-2)6-13(12)17(18)19/h4-6,8-9,14H,3,7H2,1-2H3
InChIKeySINVROOXWDQIRW-UHFFFAOYSA-N
XLogP2.43
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66400426
4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79524317
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol
CID 136575248
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181
1-(2,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325125
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103569272
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline (CID 103569262) is N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline is CCn1cc(CNc2ccc(OC)cc2[N+](=O)[O-])cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline?
The InChIKey is SINVROOXWDQIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-16-9-10(8-15-16)7-14-12-5-4-11(20-2)6-13(12)17(18)19/h4-6,8-9,14H,3,7H2,1-2H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline?
N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline has a molecular weight of 276.30 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline is sourced from PubChem (CID 103569262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).