N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline

C14H12N4O2S — CID 60811031

IUPACN-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
SMILESO=[N+]([O-])c1cc(CNc2cccc(-c3ccn[nH]3)c2)cs1
InChIInChI=1S/C14H12N4O2S/c19-18(20)14-6-10(9-21-14)8-15-12-3-1-2-11(7-12)13-4-5-16-17-13/h1-7,9,15H,8H2,(H,16,17)
InChIKeyAAXLFSHNUVFXPV-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.66
Rot. Bonds5

About N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline

N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline (PubChem CID 60811031) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
PubChem CID60811031
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
SMILESO=[N+]([O-])c1cc(CNc2cccc(-c3ccn[nH]3)c2)cs1
InChIInChI=1S/C14H12N4O2S/c19-18(20)14-6-10(9-21-14)8-15-12-3-1-2-11(7-12)13-4-5-16-17-13/h1-7,9,15H,8H2,(H,16,17)
InChIKeyAAXLFSHNUVFXPV-UHFFFAOYSA-N
XLogP3.66
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.66
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline (CID 60811031) is N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline is O=[N+]([O-])c1cc(CNc2cccc(-c3ccn[nH]3)c2)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The InChIKey is AAXLFSHNUVFXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c19-18(20)14-6-10(9-21-14)8-15-12-3-1-2-11(7-12)13-4-5-16-17-13/h1-7,9,15H,8H2,(H,16,17).
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline?
N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline has a molecular weight of 300.34 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 60811031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).