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

C14H13F2N5O — CID 118575930

IUPAC2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(C(F)F)c2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C14H13F2N5O/c1-7(17)13-20-10-4-2-3-9(12(15)16)11(10)14(22)21(13)8-5-18-19-6-8/h2-7,12H,17H2,1H3,(H,18,19)/t7-/m0/s1
InChIKeyIPNPOCNPOSVPPR-ZETCQYMHSA-N
MW305.29 g/mol
LogP2.07
Rot. Bonds3

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

2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one (PubChem CID 118575930) has the molecular formula C14H13F2N5O and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one
PubChem CID118575930
Molecular FormulaC14H13F2N5O
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(C(F)F)c2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C14H13F2N5O/c1-7(17)13-20-10-4-2-3-9(12(15)16)11(10)14(22)21(13)8-5-18-19-6-8/h2-7,12H,17H2,1H3,(H,18,19)/t7-/m0/s1
InChIKeyIPNPOCNPOSVPPR-ZETCQYMHSA-N
XLogP2.07
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one (CID 118575930) is 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one is C[C@H](N)c1nc2cccc(C(F)F)c2c(=O)n1-c1cn[nH]c1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one?
The InChIKey is IPNPOCNPOSVPPR-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13F2N5O/c1-7(17)13-20-10-4-2-3-9(12(15)16)11(10)14(22)21(13)8-5-18-19-6-8/h2-7,12H,17H2,1H3,(H,18,19)/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one?
2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one has a molecular weight of 305.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-(1H-pyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 118575930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).