N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline

C13H13ClF3N3 — CID 115743352

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1nn(C)c(Cl)c1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3N3/c1-8-11(12(14)20(2)19-8)7-18-10-5-3-4-9(6-10)13(15,16)17/h3-6,18H,7H2,1-2H3
InChIKeySMKVRNMXQHIOOF-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.01
Rot. Bonds3

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 115743352) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID115743352
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1nn(C)c(Cl)c1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3N3/c1-8-11(12(14)20(2)19-8)7-18-10-5-3-4-9(6-10)13(15,16)17/h3-6,18H,7H2,1-2H3
InChIKeySMKVRNMXQHIOOF-UHFFFAOYSA-N
XLogP4.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline
CID 115584977
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 115884776
N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 67798648
3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 113359155
2-[3-(trifluoromethyl)anilino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86908675
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 115585005
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline
CID 115585039
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 115585074
3-bromo-5-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 65491585
N-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62698775
3-ethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28618675
N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 29270698

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline (CID 115743352) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline is Cc1nn(C)c(Cl)c1CNc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is SMKVRNMXQHIOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-8-11(12(14)20(2)19-8)7-18-10-5-3-4-9(6-10)13(15,16)17/h3-6,18H,7H2,1-2H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 303.72 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 115743352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).