N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline

C13H14F3N3O — CID 43644812

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1n[nH]c(C)c1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O/c1-8-12(9(2)19-18-8)7-17-10-3-5-11(6-4-10)20-13(14,15)16/h3-6,17H,7H2,1-2H3,(H,18,19)
InChIKeyMXUFBQZUWRNMFV-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.54
Rot. Bonds4

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 43644812) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID43644812
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1n[nH]c(C)c1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O/c1-8-12(9(2)19-18-8)7-17-10-3-5-11(6-4-10)20-13(14,15)16/h3-6,17H,7H2,1-2H3,(H,18,19)
InChIKeyMXUFBQZUWRNMFV-UHFFFAOYSA-N
XLogP3.54
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 43644801
4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43683897
N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 30055205
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 60972691
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]acetamide
CID 43724210
N-[(6-methyl-2-pyridinyl)methyl]-4-(trifluoromethoxy)aniline
CID 79267587
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]pyrrolidin-2-one
CID 43679653
5-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
CID 43709019
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-morpholin-4-ylaniline
CID 43644963
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethoxyaniline
CID 54865539
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 43729254

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline (CID 43644812) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline is Cc1n[nH]c(C)c1CNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is MXUFBQZUWRNMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-8-12(9(2)19-18-8)7-17-10-3-5-11(6-4-10)20-13(14,15)16/h3-6,17H,7H2,1-2H3,(H,18,19).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 285.27 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 43644812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).