2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline

C14H12N4O2S — CID 43785499

IUPAC2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1NCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C14H12N4O2S/c19-18(20)12-5-2-1-4-11(12)15-8-10-9-16-17-14(10)13-6-3-7-21-13/h1-7,9,15H,8H2,(H,16,17)
InChIKeyGMHVYMSWTQTGKJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.66
Rot. Bonds5

About 2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline

2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 43785499) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID43785499
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1NCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C14H12N4O2S/c19-18(20)12-5-2-1-4-11(12)15-8-10-9-16-17-14(10)13-6-3-7-21-13/h1-7,9,15H,8H2,(H,16,17)
InChIKeyGMHVYMSWTQTGKJ-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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Related Compounds

2-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43757837
2-(methoxymethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43779830
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1H-indazol-4-amine
CID 60931249
4-chloro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 83166919
4-chloro-2-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43785115
4-fluoro-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43764924
4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43758839
3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 62809140
3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 47185945
2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 83078504
N-tert-butyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]acetamide;hydrochloride
CID 86776335
N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426528

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline (CID 43785499) is 2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline is O=[N+]([O-])c1ccccc1NCc1cn[nH]c1-c1cccs1.
What is the InChIKey of 2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is GMHVYMSWTQTGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c19-18(20)12-5-2-1-4-11(12)15-8-10-9-16-17-14(10)13-6-3-7-21-13/h1-7,9,15H,8H2,(H,16,17).
What are the key properties of 2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]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 2-nitro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43785499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).