(1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol

C18H24FN3O2 — CID 100842129

IUPAC(1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
SMILESCOc1c([C@@H]2CCCN2C[C@@H](O)c2cccc(F)c2)c(C)nn1C
InChIInChI=1S/C18H24FN3O2/c1-12-17(18(24-3)21(2)20-12)15-8-5-9-22(15)11-16(23)13-6-4-7-14(19)10-13/h4,6-7,10,15-16,23H,5,8-9,11H2,1-3H3/t15-,16+/m0/s1
InChIKeyIBGOKVHHYVHKMS-JKSUJKDBSA-N
MW333.41 g/mol
LogP2.75
Rot. Bonds5

About (1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol

(1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol (PubChem CID 100842129) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
PubChem CID100842129
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name(1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
SMILESCOc1c([C@@H]2CCCN2C[C@@H](O)c2cccc(F)c2)c(C)nn1C
InChIInChI=1S/C18H24FN3O2/c1-12-17(18(24-3)21(2)20-12)15-8-5-9-22(15)11-16(23)13-6-4-7-14(19)10-13/h4,6-7,10,15-16,23H,5,8-9,11H2,1-3H3/t15-,16+/m0/s1
InChIKeyIBGOKVHHYVHKMS-JKSUJKDBSA-N
XLogP2.75
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(4-fluorophenyl)-2-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 100842121
(1S)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-1-phenylethanol
CID 100842107
(1R)-1-(2-fluorophenyl)-2-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95750977
(1S)-1-(2-chlorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 100842127
(2S)-1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol
CID 95750946
(1R)-1-(3-fluorophenyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95308653
(1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 98757362
4-fluoro-2-[[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1H-benzimidazole
CID 95751044
5-methoxy-4-[(2R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-1,3-dimethylpyrazole
CID 95750913
2-[[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
CID 95751027
1-(3-fluorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol
CID 62645250
(1S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 100846119

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol?
The IUPAC name of (1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol (CID 100842129) is (1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol is COc1c([C@@H]2CCCN2C[C@@H](O)c2cccc(F)c2)c(C)nn1C.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol?
The InChIKey is IBGOKVHHYVHKMS-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-12-17(18(24-3)21(2)20-12)15-8-5-9-22(15)11-16(23)13-6-4-7-14(19)10-13/h4,6-7,10,15-16,23H,5,8-9,11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol?
(1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol has a molecular weight of 333.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 100842129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).