2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

C19H16FN5O — CID 135894362

IUPAC2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESN[C@@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIInChI=1S/C19H16FN5O/c20-14-4-1-11(2-5-14)7-16(21)18-24-17-6-3-12(13-9-22-23-10-13)8-15(17)19(26)25-18/h1-6,8-10,16H,7,21H2,(H,22,23)(H,24,25,26)/t16-/m0/s1
InChIKeyBSULSXCQOXQGND-INIZCTEOSA-N
MW349.37 g/mol
LogP2.69
Rot. Bonds4

About 2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (PubChem CID 135894362) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
PubChem CID135894362
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESN[C@@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIInChI=1S/C19H16FN5O/c20-14-4-1-11(2-5-14)7-16(21)18-24-17-6-3-12(13-9-22-23-10-13)8-15(17)19(26)25-18/h1-6,8-10,16H,7,21H2,(H,22,23)(H,24,25,26)/t16-/m0/s1
InChIKeyBSULSXCQOXQGND-INIZCTEOSA-N
XLogP2.69
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
CID 154815729
N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-2-(dimethylamino)acetamide
CID 136218662
3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
CID 154815730
2-[(3S,4R)-4-phenylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136218660
2-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136218661
2-methyl-3-[[(E)-[3-(4-methylphenyl)pyrazol-4-ylidene]methyl]amino]quinazolin-4-one
CID 135549728
2-methyl-3-{[(E)-(3-phenyl-1H-pyrazol-4-yl)methylidene]amino}quinazolin-4(3H)-one
CID 135628194
2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894301
3-amino-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]propanamide
CID 135894303
3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide
CID 135894304
2-[(1R)-1-amino-2-(4-chlorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894358
2-[(1R)-1-amino-2-(3-chlorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894359

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (CID 135894362) is 2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is N[C@@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The InChIKey is BSULSXCQOXQGND-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16FN5O/c20-14-4-1-11(2-5-14)7-16(21)18-24-17-6-3-12(13-9-22-23-10-13)8-15(17)19(26)25-18/h1-6,8-10,16H,7,21H2,(H,22,23)(H,24,25,26)/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one has a molecular weight of 349.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135894362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).