N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline

C14H13F3N4O3 — CID 1473164

IUPACN-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline
SMILESCc1nn(C)c(C=CNc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13F3N4O3/c1-9-13(21(22)23)12(20(2)19-9)7-8-18-10-3-5-11(6-4-10)24-14(15,16)17/h3-8,18H,1-2H3
InChIKeyKTAJPWOPDNDFJR-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.62
Rot. Bonds5

About N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline

N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline (PubChem CID 1473164) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline
PubChem CID1473164
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC NameN-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline
SMILESCc1nn(C)c(C=CNc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13F3N4O3/c1-9-13(21(22)23)12(20(2)19-9)7-8-18-10-3-5-11(6-4-10)24-14(15,16)17/h3-8,18H,1-2H3
InChIKeyKTAJPWOPDNDFJR-UHFFFAOYSA-N
XLogP3.62
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline (CID 1473164) is N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline is Cc1nn(C)c(C=CNc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline?
The InChIKey is KTAJPWOPDNDFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-9-13(21(22)23)12(20(2)19-9)7-8-18-10-3-5-11(6-4-10)24-14(15,16)17/h3-8,18H,1-2H3.
What are the key properties of N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline?
N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline has a molecular weight of 342.28 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethyl-4-nitropyrazol-5-yl)ethenyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 1473164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).