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

C13H14F3N3 — CID 43644801

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCc1n[nH]c(C)c1CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3/c1-8-12(9(2)19-18-8)7-17-11-5-3-10(4-6-11)13(14,15)16/h3-6,17H,7H2,1-2H3,(H,18,19)
InChIKeyLVVMGLALACEQQV-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.66
Rot. Bonds3

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

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 43644801) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
PubChem CID43644801
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCc1n[nH]c(C)c1CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3/c1-8-12(9(2)19-18-8)7-17-11-5-3-10(4-6-11)13(14,15)16/h3-6,17H,7H2,1-2H3,(H,18,19)
InChIKeyLVVMGLALACEQQV-UHFFFAOYSA-N
XLogP3.66
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 43644812
4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644895
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethylaniline
CID 43644839
4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43683897
methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate
CID 43645040
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline
CID 43645020
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]acetamide
CID 43724210
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline
CID 79054856
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]pyrrolidin-2-one
CID 43679653
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-morpholin-4-ylaniline
CID 43644963
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-(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-(trifluoromethyl)aniline?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline (CID 43644801) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline is Cc1n[nH]c(C)c1CNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is LVVMGLALACEQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-8-12(9(2)19-18-8)7-17-11-5-3-10(4-6-11)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-(trifluoromethyl)aniline?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 269.27 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 43644801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).