4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine

C12H13F3N4 — CID 71271222

IUPAC4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine
SMILESCc1c(Cc2c(N)n[nH]c2N)cccc1C(F)(F)F
InChIInChI=1S/C12H13F3N4/c1-6-7(3-2-4-9(6)12(13,14)15)5-8-10(16)18-19-11(8)17/h2-4H,5H2,1H3,(H5,16,17,18,19)
InChIKeyNFBDKVMWLPEVLW-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.49
Rot. Bonds2

About 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine

4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine (PubChem CID 71271222) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine
PubChem CID71271222
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine
SMILESCc1c(Cc2c(N)n[nH]c2N)cccc1C(F)(F)F
InChIInChI=1S/C12H13F3N4/c1-6-7(3-2-4-9(6)12(13,14)15)5-8-10(16)18-19-11(8)17/h2-4H,5H2,1H3,(H5,16,17,18,19)
InChIKeyNFBDKVMWLPEVLW-UHFFFAOYSA-N
XLogP2.49
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine (CID 71271222) is 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine is Cc1c(Cc2c(N)n[nH]c2N)cccc1C(F)(F)F.
What is the InChIKey of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine?
The InChIKey is NFBDKVMWLPEVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-6-7(3-2-4-9(6)12(13,14)15)5-8-10(16)18-19-11(8)17/h2-4H,5H2,1H3,(H5,16,17,18,19).
What are the key properties of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine?
4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine has a molecular weight of 270.26 g/mol, XLogP of 2.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 71271222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).