5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide

C12H13F3N4O — CID 170513597

IUPAC5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
SMILESC[C@H](C1=NN(C(N)=O)CC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H13F3N4O/c1-7(9-4-5-19(18-9)11(16)20)8-2-3-10(17-6-8)12(13,14)15/h2-3,6-7H,4-5H2,1H3,(H2,16,20)/t7-/m0/s1
InChIKeyRGKTYQJXKOXFFG-ZETCQYMHSA-N
MW286.26 g/mol
LogP2.34
Rot. Bonds2

About 5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide

5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 170513597) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID170513597
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
SMILESC[C@H](C1=NN(C(N)=O)CC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H13F3N4O/c1-7(9-4-5-19(18-9)11(16)20)8-2-3-10(17-6-8)12(13,14)15/h2-3,6-7H,4-5H2,1H3,(H2,16,20)/t7-/m0/s1
InChIKeyRGKTYQJXKOXFFG-ZETCQYMHSA-N
XLogP2.34
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide (CID 170513597) is 5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide is C[C@H](C1=NN(C(N)=O)CC1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is RGKTYQJXKOXFFG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-7(9-4-5-19(18-9)11(16)20)8-2-3-10(17-6-8)12(13,14)15/h2-3,6-7H,4-5H2,1H3,(H2,16,20)/t7-/m0/s1.
What are the key properties of 5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide?
5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 286.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 170513597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).