N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline

C15H20N4O3 — CID 133445731

IUPACN-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline
SMILESCCc1nn(C)c(OC)c1CNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-5-12-11(15(22-4)18(3)17-12)9-16-13-7-6-10(2)8-14(13)19(20)21/h6-8,16H,5,9H2,1-4H3
InChIKeyMQBXGILSMTZTHN-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.82
Rot. Bonds6

About N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline

N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline (PubChem CID 133445731) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline
PubChem CID133445731
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC NameN-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline
SMILESCCc1nn(C)c(OC)c1CNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-5-12-11(15(22-4)18(3)17-12)9-16-13-7-6-10(2)8-14(13)19(20)21/h6-8,16H,5,9H2,1-4H3
InChIKeyMQBXGILSMTZTHN-UHFFFAOYSA-N
XLogP2.82
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 122159788
[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol
CID 133438795
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
CID 104705466
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-fluoro-4-nitroaniline
CID 133445757
2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133445565
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133445591
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 133445726
4-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 66118933
4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 133445835
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline (CID 133445731) is N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline is CCc1nn(C)c(OC)c1CNc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline?
The InChIKey is MQBXGILSMTZTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-5-12-11(15(22-4)18(3)17-12)9-16-13-7-6-10(2)8-14(13)19(20)21/h6-8,16H,5,9H2,1-4H3.
What are the key properties of N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline?
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline has a molecular weight of 304.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline is sourced from PubChem (CID 133445731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).