2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one

C14H12F3N5O — CID 118575366

IUPAC2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C14H12F3N5O/c1-7(18)12-21-10-4-2-3-9(14(15,16)17)11(10)13(23)22(12)8-5-19-20-6-8/h2-7H,18H2,1H3,(H,19,20)/t7-/m0/s1
InChIKeyHJASLKBHQKFEMD-ZETCQYMHSA-N
MW323.28 g/mol
LogP2.15
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one

2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 118575366) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one
PubChem CID118575366
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C14H12F3N5O/c1-7(18)12-21-10-4-2-3-9(14(15,16)17)11(10)13(23)22(12)8-5-19-20-6-8/h2-7H,18H2,1H3,(H,19,20)/t7-/m0/s1
InChIKeyHJASLKBHQKFEMD-ZETCQYMHSA-N
XLogP2.15
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one (CID 118575366) is 2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one is C[C@H](N)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1cn[nH]c1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is HJASLKBHQKFEMD-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H12F3N5O/c1-7(18)12-21-10-4-2-3-9(14(15,16)17)11(10)13(23)22(12)8-5-19-20-6-8/h2-7H,18H2,1H3,(H,19,20)/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one?
2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 323.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118575366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).