5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride

C19H23ClFN7O — CID 139536590

IUPAC5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride
SMILESCC(C)NC1CCN(c2ncc(-c3ccc(-n4cc(F)cn4)cc3O)nn2)C1.Cl
InChIInChI=1S/C19H22FN7O.ClH/c1-12(2)23-14-5-6-26(11-14)19-21-9-17(24-25-19)16-4-3-15(7-18(16)28)27-10-13(20)8-22-27;/h3-4,7-10,12,14,23,28H,5-6,11H2,1-2H3;1H
InChIKeyGMPOFRNZMGUOPG-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.57
Rot. Bonds5

About 5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride

5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride (PubChem CID 139536590) has the molecular formula C19H23ClFN7O and a molecular weight of 419.89 g/mol. Its IUPAC name is 5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride.

Molecular Properties

Compound Name5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride
PubChem CID139536590
Molecular FormulaC19H23ClFN7O
Molecular Weight419.89 g/mol
Exact Mass419.16
IUPAC Name5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride
SMILESCC(C)NC1CCN(c2ncc(-c3ccc(-n4cc(F)cn4)cc3O)nn2)C1.Cl
InChIInChI=1S/C19H22FN7O.ClH/c1-12(2)23-14-5-6-26(11-14)19-21-9-17(24-25-19)16-4-3-15(7-18(16)28)27-10-13(20)8-22-27;/h3-4,7-10,12,14,23,28H,5-6,11H2,1-2H3;1H
InChIKeyGMPOFRNZMGUOPG-UHFFFAOYSA-N
XLogP2.57
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol
CID 139536614
5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 139536414
2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol
CID 139536424
2-[3-[3-(2-methylpropylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536810
2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol
CID 155772591
[3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate
CID 155772574
6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536639
2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 162777784
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride
CID 167441409
2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 166971731
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 167369612
2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 162777857

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride?
The IUPAC name of 5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride (CID 139536590) is 5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride.
What is the SMILES notation for 5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride?
The canonical SMILES for 5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride is CC(C)NC1CCN(c2ncc(-c3ccc(-n4cc(F)cn4)cc3O)nn2)C1.Cl.
What is the InChIKey of 5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride?
The InChIKey is GMPOFRNZMGUOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O.ClH/c1-12(2)23-14-5-6-26(11-14)19-21-9-17(24-25-19)16-4-3-15(7-18(16)28)27-10-13(20)8-22-27;/h3-4,7-10,12,14,23,28H,5-6,11H2,1-2H3;1H.
What are the key properties of 5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride?
5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride has a molecular weight of 419.89 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride is sourced from PubChem (CID 139536590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).