2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol

C19H20FN7O — CID 156887462

IUPAC2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2F)ccc1-c1cnc(N2CCN[C@@H](C3CC3)C2)nn1
InChIInChI=1S/C19H20FN7O/c20-18-14(8-23-25-18)12-3-4-13(17(28)7-12)15-9-22-19(26-24-15)27-6-5-21-16(10-27)11-1-2-11/h3-4,7-9,11,16,21,28H,1-2,5-6,10H2,(H,23,25)/t16-/m1/s1
InChIKeyHPFQDIMRODOMSK-MRXNPFEDSA-N
MW381.42 g/mol
LogP1.96
Rot. Bonds4

About 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol

2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol (PubChem CID 156887462) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
PubChem CID156887462
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2F)ccc1-c1cnc(N2CCN[C@@H](C3CC3)C2)nn1
InChIInChI=1S/C19H20FN7O/c20-18-14(8-23-25-18)12-3-4-13(17(28)7-12)15-9-22-19(26-24-15)27-6-5-21-16(10-27)11-1-2-11/h3-4,7-9,11,16,21,28H,1-2,5-6,10H2,(H,23,25)/t16-/m1/s1
InChIKeyHPFQDIMRODOMSK-MRXNPFEDSA-N
XLogP1.96
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154677055
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162643488
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162644432
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
4-fluoro-2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162650837
2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155772509
5-(2-methylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887391
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol
CID 156887473
5-(7-Fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol
CID 156887537
5-(7-Fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887551
2-[3-(3-Ethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887659
2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536431

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol (CID 156887462) is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2F)ccc1-c1cnc(N2CCN[C@@H](C3CC3)C2)nn1.
What is the InChIKey of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The InChIKey is HPFQDIMRODOMSK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20FN7O/c20-18-14(8-23-25-18)12-3-4-13(17(28)7-12)15-9-22-19(26-24-15)27-6-5-21-16(10-27)11-1-2-11/h3-4,7-9,11,16,21,28H,1-2,5-6,10H2,(H,23,25)/t16-/m1/s1.
What are the key properties of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol has a molecular weight of 381.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 156887462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).