1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol

C22H20ClFN2O3 — CID 164718625

IUPAC1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol
SMILESC#CC(O)c1cc(Cl)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C22H20ClFN2O3/c1-4-21(27)20-12-22(23)25-26(20)19-10-7-16(24)11-18(19)14(2)29-13-15-5-8-17(28-3)9-6-15/h1,5-12,14,21,27H,13H2,2-3H3/t14-,21?/m1/s1
InChIKeyHCQIPGQLQJDNAW-CKAQCJTGSA-N
MW414.86 g/mol
LogP4.62
Rot. Bonds7

About 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol

1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol (PubChem CID 164718625) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol
PubChem CID164718625
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Name1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol
SMILESC#CC(O)c1cc(Cl)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C22H20ClFN2O3/c1-4-21(27)20-12-22(23)25-26(20)19-10-7-16(24)11-18(19)14(2)29-13-15-5-8-17(28-3)9-6-15/h1,5-12,14,21,27H,13H2,2-3H3/t14-,21?/m1/s1
InChIKeyHCQIPGQLQJDNAW-CKAQCJTGSA-N
XLogP4.62
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol?
The IUPAC name of 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol (CID 164718625) is 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol?
The canonical SMILES for 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol is C#CC(O)c1cc(Cl)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol?
The InChIKey is HCQIPGQLQJDNAW-CKAQCJTGSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c1-4-21(27)20-12-22(23)25-26(20)19-10-7-16(24)11-18(19)14(2)29-13-15-5-8-17(28-3)9-6-15/h1,5-12,14,21,27H,13H2,2-3H3/t14-,21?/m1/s1.
What are the key properties of 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol?
1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol has a molecular weight of 414.86 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]prop-2-yn-1-ol is sourced from PubChem (CID 164718625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).