2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline

C11H9F3N4O2 — CID 61000755

IUPAC2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1cn[nH]c1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)8-1-2-9(10(3-8)18(19)20)15-4-7-5-16-17-6-7/h1-3,5-6,15H,4H2,(H,16,17)
InChIKeyDUZKKIRCVVRWPD-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.95
Rot. Bonds4

About 2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline

2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 61000755) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID61000755
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1cn[nH]c1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)8-1-2-9(10(3-8)18(19)20)15-4-7-5-16-17-6-7/h1-3,5-6,15H,4H2,(H,16,17)
InChIKeyDUZKKIRCVVRWPD-UHFFFAOYSA-N
XLogP2.95
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 24632049
N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide
CID 82991748
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 79492292
5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
CID 103141399
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 107124014
8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
CID 61000500
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 82873869
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133326051
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline (CID 61000755) is 2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1cn[nH]c1.
What is the InChIKey of 2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is DUZKKIRCVVRWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)8-1-2-9(10(3-8)18(19)20)15-4-7-5-16-17-6-7/h1-3,5-6,15H,4H2,(H,16,17).
What are the key properties of 2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline?
2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 286.21 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 61000755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).