N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine

C8H12F3N3 — CID 96551755

IUPACN-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine
SMILESCC[C@H](C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H12F3N3/c1-3-5(2)12-7-4-6(13-14-7)8(9,10)11/h4-5H,3H2,1-2H3,(H2,12,13,14)/t5-/m0/s1
InChIKeyNCNVEASFNOBBTN-YFKPBYRVSA-N
MW207.20 g/mol
LogP2.64
Rot. Bonds3

About N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine

N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine (PubChem CID 96551755) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine
PubChem CID96551755
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC NameN-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine
SMILESCC[C@H](C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H12F3N3/c1-3-5(2)12-7-4-6(13-14-7)8(9,10)11/h4-5H,3H2,1-2H3,(H2,12,13,14)/t5-/m0/s1
InChIKeyNCNVEASFNOBBTN-YFKPBYRVSA-N
XLogP2.64
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The IUPAC name of N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine (CID 96551755) is N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine is CC[C@H](C)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine?
The InChIKey is NCNVEASFNOBBTN-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-3-5(2)12-7-4-6(13-14-7)8(9,10)11/h4-5H,3H2,1-2H3,(H2,12,13,14)/t5-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine?
N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine has a molecular weight of 207.20 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 96551755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).