5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol

C19H22FN7O — CID 139536489

IUPAC5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCC(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4F)cc3O)nn2)C1
InChIInChI=1S/C19H22FN7O/c1-11(2)23-13-5-6-27(10-13)19-21-9-16(24-26-19)14-4-3-12(7-17(14)28)15-8-22-25-18(15)20/h3-4,7-9,11,13,23,28H,5-6,10H2,1-2H3,(H,22,25)
InChIKeyUCIODZZVHJVOAF-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.35
Rot. Bonds5

About 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol

5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol (PubChem CID 139536489) has the molecular formula C19H22FN7O and a molecular weight of 383.43 g/mol. Its IUPAC name is 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
PubChem CID139536489
Molecular FormulaC19H22FN7O
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCC(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4F)cc3O)nn2)C1
InChIInChI=1S/C19H22FN7O/c1-11(2)23-13-5-6-27(10-13)19-21-9-16(24-26-19)14-4-3-12(7-17(14)28)15-8-22-25-18(15)20/h3-4,7-9,11,13,23,28H,5-6,10H2,1-2H3,(H,22,25)
InChIKeyUCIODZZVHJVOAF-UHFFFAOYSA-N
XLogP2.35
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol (CID 139536489) is 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol is CC(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4F)cc3O)nn2)C1.
What is the InChIKey of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol?
The InChIKey is UCIODZZVHJVOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O/c1-11(2)23-13-5-6-27(10-13)19-21-9-16(24-26-19)14-4-3-12(7-17(14)28)15-8-22-25-18(15)20/h3-4,7-9,11,13,23,28H,5-6,10H2,1-2H3,(H,22,25).
What are the key properties of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol?
5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol has a molecular weight of 383.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 139536489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).