5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline

C15H16ClF3N4O3 — CID 133445591

IUPAC5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCc1nn(C)c(OC)c1CNc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClF3N4O3/c1-4-11-8(14(26-3)22(2)21-11)7-20-12-6-10(16)9(15(17,18)19)5-13(12)23(24)25/h5-6,20H,4,7H2,1-3H3
InChIKeyHVPLGIJEVMKJMZ-UHFFFAOYSA-N
MW392.77 g/mol
LogP4.18
Rot. Bonds6

About 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline

5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 133445591) has the molecular formula C15H16ClF3N4O3 and a molecular weight of 392.77 g/mol. Its IUPAC name is 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID133445591
Molecular FormulaC15H16ClF3N4O3
Molecular Weight392.77 g/mol
Exact Mass392.09
IUPAC Name5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCc1nn(C)c(OC)c1CNc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClF3N4O3/c1-4-11-8(14(26-3)22(2)21-11)7-20-12-6-10(16)9(15(17,18)19)5-13(12)23(24)25/h5-6,20H,4,7H2,1-3H3
InChIKeyHVPLGIJEVMKJMZ-UHFFFAOYSA-N
XLogP4.18
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 54.18
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

N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline
CID 133445731
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
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 133445726
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
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
CID 104705466
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 16959570
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 55830936
4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 133445835

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 133445591) is 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is CCc1nn(C)c(OC)c1CNc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is HVPLGIJEVMKJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4O3/c1-4-11-8(14(26-3)22(2)21-11)7-20-12-6-10(16)9(15(17,18)19)5-13(12)23(24)25/h5-6,20H,4,7H2,1-3H3.
What are the key properties of 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 392.77 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 133445591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).