N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine

C12H16F3N3 — CID 98870508

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESFC(F)(F)Cn1ccc(N[C@H]2C[C@H]3CC[C@H]2C3)n1
InChIInChI=1S/C12H16F3N3/c13-12(14,15)7-18-4-3-11(17-18)16-10-6-8-1-2-9(10)5-8/h3-4,8-10H,1-2,5-7H2,(H,16,17)/t8-,9-,10-/m0/s1
InChIKeyRJJNFYMRKPUYHT-GUBZILKMSA-N
MW259.27 g/mol
LogP3.05
Rot. Bonds3

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine (PubChem CID 98870508) has the molecular formula C12H16F3N3 and a molecular weight of 259.27 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
PubChem CID98870508
Molecular FormulaC12H16F3N3
Molecular Weight259.27 g/mol
Exact Mass259.13
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESFC(F)(F)Cn1ccc(N[C@H]2C[C@H]3CC[C@H]2C3)n1
InChIInChI=1S/C12H16F3N3/c13-12(14,15)7-18-4-3-11(17-18)16-10-6-8-1-2-9(10)5-8/h3-4,8-10H,1-2,5-7H2,(H,16,17)/t8-,9-,10-/m0/s1
InChIKeyRJJNFYMRKPUYHT-GUBZILKMSA-N
XLogP3.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine (CID 98870508) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine is FC(F)(F)Cn1ccc(N[C@H]2C[C@H]3CC[C@H]2C3)n1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The InChIKey is RJJNFYMRKPUYHT-GUBZILKMSA-N. The full InChI is InChI=1S/C12H16F3N3/c13-12(14,15)7-18-4-3-11(17-18)16-10-6-8-1-2-9(10)5-8/h3-4,8-10H,1-2,5-7H2,(H,16,17)/t8-,9-,10-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine has a molecular weight of 259.27 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine is sourced from PubChem (CID 98870508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).