[1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol

C19H20F3N5O3 — CID 135135890

IUPAC[1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol
SMILESCOC(O)c1cnn(-c2cccc(CO)c2)c1[C@@H]1C[C@H]1c1cn(CC(F)(F)F)nn1
InChIInChI=1S/C19H20F3N5O3/c1-30-18(29)15-7-23-27(12-4-2-3-11(5-12)9-28)17(15)14-6-13(14)16-8-26(25-24-16)10-19(20,21)22/h2-5,7-8,13-14,18,28-29H,6,9-10H2,1H3/t13-,14-,18?/m1/s1
InChIKeyUOTUEXAVOKLPLO-LPOUJYBBSA-N
MW423.40 g/mol
LogP2.43
Rot. Bonds7

About [1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol

[1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol (PubChem CID 135135890) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is [1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol.

Molecular Properties

Compound Name[1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol
PubChem CID135135890
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name[1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol
SMILESCOC(O)c1cnn(-c2cccc(CO)c2)c1[C@@H]1C[C@H]1c1cn(CC(F)(F)F)nn1
InChIInChI=1S/C19H20F3N5O3/c1-30-18(29)15-7-23-27(12-4-2-3-11(5-12)9-28)17(15)14-6-13(14)16-8-26(25-24-16)10-19(20,21)22/h2-5,7-8,13-14,18,28-29H,6,9-10H2,1H3/t13-,14-,18?/m1/s1
InChIKeyUOTUEXAVOKLPLO-LPOUJYBBSA-N
XLogP2.43
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol?
The IUPAC name of [1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol (CID 135135890) is [1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol.
What is the SMILES notation for [1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol?
The canonical SMILES for [1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol is COC(O)c1cnn(-c2cccc(CO)c2)c1[C@@H]1C[C@H]1c1cn(CC(F)(F)F)nn1.
What is the InChIKey of [1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol?
The InChIKey is UOTUEXAVOKLPLO-LPOUJYBBSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-30-18(29)15-7-23-27(12-4-2-3-11(5-12)9-28)17(15)14-6-13(14)16-8-26(25-24-16)10-19(20,21)22/h2-5,7-8,13-14,18,28-29H,6,9-10H2,1H3/t13-,14-,18?/m1/s1.
What are the key properties of [1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol?
[1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol has a molecular weight of 423.40 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(hydroxymethyl)phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazol-4-yl]-methoxymethanol is sourced from PubChem (CID 135135890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).