2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol

C23H35F2N3O2 — CID 135209006

IUPAC2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol
SMILESCCCCCC(NCC(O)(Cn1cccn1)c1ccc(F)cc1F)OC(C)CCC
InChIInChI=1S/C23H35F2N3O2/c1-4-6-7-10-22(30-18(3)9-5-2)26-16-23(29,17-28-14-8-13-27-28)20-12-11-19(24)15-21(20)25/h8,11-15,18,22,26,29H,4-7,9-10,16-17H2,1-3H3
InChIKeyKIJGVQCPOYANKN-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.75
Rot. Bonds14

About 2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol

2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol (PubChem CID 135209006) has the molecular formula C23H35F2N3O2 and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol
PubChem CID135209006
Molecular FormulaC23H35F2N3O2
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC Name2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol
SMILESCCCCCC(NCC(O)(Cn1cccn1)c1ccc(F)cc1F)OC(C)CCC
InChIInChI=1S/C23H35F2N3O2/c1-4-6-7-10-22(30-18(3)9-5-2)26-16-23(29,17-28-14-8-13-27-28)20-12-11-19(24)15-21(20)25/h8,11-15,18,22,26,29H,4-7,9-10,16-17H2,1-3H3
InChIKeyKIJGVQCPOYANKN-UHFFFAOYSA-N
XLogP4.75
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)-1-[di(hexan-2-yl)amino]-3-pyrazol-1-ylpropan-2-ol
CID 135209016
2-(2,4-difluorophenyl)-1-(4-ethylpiperazin-1-yl)-3-pyrazol-1-ylpropan-2-ol
CID 135209019
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-3-pentoxypropane-1,2-diol
CID 70193274
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate
CID 11156957
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 166634109
(2R)-2-(2,4-difluorophenyl)-1-imidazol-1-ylbutan-2-ol
CID 67853018
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
(E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one
CID 71491340
1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 56966763
(2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 123240154

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol (CID 135209006) is 2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol is CCCCCC(NCC(O)(Cn1cccn1)c1ccc(F)cc1F)OC(C)CCC.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol?
The InChIKey is KIJGVQCPOYANKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F2N3O2/c1-4-6-7-10-22(30-18(3)9-5-2)26-16-23(29,17-28-14-8-13-27-28)20-12-11-19(24)15-21(20)25/h8,11-15,18,22,26,29H,4-7,9-10,16-17H2,1-3H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol?
2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 423.55 g/mol, XLogP of 4.75, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(1-pentan-2-yloxyhexylamino)-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 135209006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).