(2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one

C25H22N4OS — CID 41024221

IUPAC(2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2cn(Cc3ccccc3)nc2-c2cccs2)N1C1CC1
InChIInChI=1S/C25H22N4OS/c30-25-19-9-4-5-10-21(19)26-24(29(25)18-12-13-18)20-16-28(15-17-7-2-1-3-8-17)27-23(20)22-11-6-14-31-22/h1-11,14,16,18,24,26H,12-13,15H2/t24-/m0/s1
InChIKeyWLZVRVHFHFKFCO-DEOSSOPVSA-N
MW426.55 g/mol
LogP5.39
Rot. Bonds5

About (2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one

(2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one (PubChem CID 41024221) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is (2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
PubChem CID41024221
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name(2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2cn(Cc3ccccc3)nc2-c2cccs2)N1C1CC1
InChIInChI=1S/C25H22N4OS/c30-25-19-9-4-5-10-21(19)26-24(29(25)18-12-13-18)20-16-28(15-17-7-2-1-3-8-17)27-23(20)22-11-6-14-31-22/h1-11,14,16,18,24,26H,12-13,15H2/t24-/m0/s1
InChIKeyWLZVRVHFHFKFCO-DEOSSOPVSA-N
XLogP5.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

(2R)-2-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 41209592
(2S)-3-cyclopropyl-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one
CID 9008862
2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione
CID 9072543
1-benzyl-N-cyclopropyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42351775
(2S)-3-cyclopropyl-2-(2-phenyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 25350895
(2R)-3-cyclopropyl-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008478
(2R)-3-cyclopropyl-2-pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 9008857
1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 17449182
3-cyclopentyl-2-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 17440646
(2S)-3-cyclopropyl-2-imidazo[1,2-a]pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 94821654
(2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008561
(Z)-1-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(4-methylpiperazin-1-yl)methanimine
CID 9058693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one (CID 41024221) is (2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2cn(Cc3ccccc3)nc2-c2cccs2)N1C1CC1.
What is the InChIKey of (2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one?
The InChIKey is WLZVRVHFHFKFCO-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22N4OS/c30-25-19-9-4-5-10-21(19)26-24(29(25)18-12-13-18)20-16-28(15-17-7-2-1-3-8-17)27-23(20)22-11-6-14-31-22/h1-11,14,16,18,24,26H,12-13,15H2/t24-/m0/s1.
What are the key properties of (2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one?
(2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one has a molecular weight of 426.55 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 41024221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).