[(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate

C18H22FN5O3S — CID 176507670

IUPAC[(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate
SMILESCCn1cc(Cc2nn(C)nc2-c2ccc(F)cc2[C@H](C)OS(C)(=O)=O)cn1
InChIInChI=1S/C18H22FN5O3S/c1-5-24-11-13(10-20-24)8-17-18(22-23(3)21-17)15-7-6-14(19)9-16(15)12(2)27-28(4,25)26/h6-7,9-12H,5,8H2,1-4H3/t12-/m0/s1
InChIKeyUEEZCNVBEVLBRH-LBPRGKRZSA-N
MW407.47 g/mol
LogP2.47
Rot. Bonds7

About [(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate

[(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate (PubChem CID 176507670) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is [(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate
PubChem CID176507670
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name[(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate
SMILESCCn1cc(Cc2nn(C)nc2-c2ccc(F)cc2[C@H](C)OS(C)(=O)=O)cn1
InChIInChI=1S/C18H22FN5O3S/c1-5-24-11-13(10-20-24)8-17-18(22-23(3)21-17)15-7-6-14(19)9-16(15)12(2)27-28(4,25)26/h6-7,9-12H,5,8H2,1-4H3/t12-/m0/s1
InChIKeyUEEZCNVBEVLBRH-LBPRGKRZSA-N
XLogP2.47
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine
CID 167278839
3-[(1R)-1-[2-[4-[(1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]pyridin-2-amine
CID 170286062
2-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]propan-2-ol
CID 169193040
5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole
CID 166559805
(1R)-1-[2-[5-[(5-ethyl-1,2-thiazol-3-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethanol
CID 166559916
3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
CID 164719603
5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine
CID 167278882
5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]pyrazin-2-amine
CID 166560048
5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[1-tert-butyl-4-[(1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluorophenyl]ethanol
CID 165085846
[5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone
CID 166559791
2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 170973414
5-bromo-3-[(1R)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718959

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate?
The IUPAC name of [(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate (CID 176507670) is [(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate is CCn1cc(Cc2nn(C)nc2-c2ccc(F)cc2[C@H](C)OS(C)(=O)=O)cn1.
What is the InChIKey of [(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate?
The InChIKey is UEEZCNVBEVLBRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-5-24-11-13(10-20-24)8-17-18(22-23(3)21-17)15-7-6-14(19)9-16(15)12(2)27-28(4,25)26/h6-7,9-12H,5,8H2,1-4H3/t12-/m0/s1.
What are the key properties of [(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate?
[(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate has a molecular weight of 407.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate is sourced from PubChem (CID 176507670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).