2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

C20H16F3N5O — CID 135894301

IUPAC2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESN[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)14-3-1-2-11(6-14)7-16(24)18-27-17-5-4-12(13-9-25-26-10-13)8-15(17)19(29)28-18/h1-6,8-10,16H,7,24H2,(H,25,26)(H,27,28,29)/t16-/m1/s1
InChIKeyMZNGIVDQGHKNNT-MRXNPFEDSA-N
MW399.38 g/mol
LogP3.57
Rot. Bonds4

About 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (PubChem CID 135894301) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
PubChem CID135894301
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESN[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)14-3-1-2-11(6-14)7-16(24)18-27-17-5-4-12(13-9-25-26-10-13)8-15(17)19(29)28-18/h1-6,8-10,16H,7,24H2,(H,25,26)(H,27,28,29)/t16-/m1/s1
InChIKeyMZNGIVDQGHKNNT-MRXNPFEDSA-N
XLogP3.57
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (CID 135894301) is 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is N[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The InChIKey is MZNGIVDQGHKNNT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)14-3-1-2-11(6-14)7-16(24)18-27-17-5-4-12(13-9-25-26-10-13)8-15(17)19(29)28-18/h1-6,8-10,16H,7,24H2,(H,25,26)(H,27,28,29)/t16-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one has a molecular weight of 399.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135894301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).