(4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one

C23H26N8O2 — CID 50995203

IUPAC(4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one
SMILESCC(C)[C@H]1CN(CCCO)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1
InChIInChI=1S/C23H26N8O2/c1-15(2)19-13-29(9-3-11-32)23(33)31(19)20-8-10-30-22(27-20)18(12-26-30)16-4-6-17(7-5-16)21-24-14-25-28-21/h4-8,10,12,14-15,19,32H,3,9,11,13H2,1-2H3,(H,24,25,28)/t19-/m1/s1
InChIKeyHWOVELPBGMINRA-LJQANCHMSA-N
MW446.52 g/mol
LogP2.83
Rot. Bonds7

About (4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one

(4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one (PubChem CID 50995203) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is (4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one
PubChem CID50995203
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name(4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one
SMILESCC(C)[C@H]1CN(CCCO)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1
InChIInChI=1S/C23H26N8O2/c1-15(2)19-13-29(9-3-11-32)23(33)31(19)20-8-10-30-22(27-20)18(12-26-30)16-4-6-17(7-5-16)21-24-14-25-28-21/h4-8,10,12,14-15,19,32H,3,9,11,13H2,1-2H3,(H,24,25,28)/t19-/m1/s1
InChIKeyHWOVELPBGMINRA-LJQANCHMSA-N
XLogP2.83
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one?
The IUPAC name of (4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one (CID 50995203) is (4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one.
What is the SMILES notation for (4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one?
The canonical SMILES for (4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one is CC(C)[C@H]1CN(CCCO)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1.
What is the InChIKey of (4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one?
The InChIKey is HWOVELPBGMINRA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-15(2)19-13-29(9-3-11-32)23(33)31(19)20-8-10-30-22(27-20)18(12-26-30)16-4-6-17(7-5-16)21-24-14-25-28-21/h4-8,10,12,14-15,19,32H,3,9,11,13H2,1-2H3,(H,24,25,28)/t19-/m1/s1.
What are the key properties of (4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one?
(4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one has a molecular weight of 446.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3-hydroxypropyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one is sourced from PubChem (CID 50995203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).