(3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol

C18H24FN3O — CID 129350869

IUPAC(3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCc1nn(C(C)C)cc1CN1C[C@@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H24FN3O/c1-12(2)22-10-15(13(3)20-22)9-21-11-17(23)8-18(21)14-5-4-6-16(19)7-14/h4-7,10,12,17-18,23H,8-9,11H2,1-3H3/t17-,18-/m0/s1
InChIKeyKRYCCPHLOJFVLQ-ROUUACIJSA-N
MW317.41 g/mol
LogP3.22
Rot. Bonds4

About (3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol

(3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol (PubChem CID 129350869) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is (3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
PubChem CID129350869
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name(3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCc1nn(C(C)C)cc1CN1C[C@@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H24FN3O/c1-12(2)22-10-15(13(3)20-22)9-21-11-17(23)8-18(21)14-5-4-6-16(19)7-14/h4-7,10,12,17-18,23H,8-9,11H2,1-3H3/t17-,18-/m0/s1
InChIKeyKRYCCPHLOJFVLQ-ROUUACIJSA-N
XLogP3.22
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol (CID 129350869) is (3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol is Cc1nn(C(C)C)cc1CN1C[C@@H](O)C[C@H]1c1cccc(F)c1.
What is the InChIKey of (3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The InChIKey is KRYCCPHLOJFVLQ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-12(2)22-10-15(13(3)20-22)9-21-11-17(23)8-18(21)14-5-4-6-16(19)7-14/h4-7,10,12,17-18,23H,8-9,11H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
(3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol has a molecular weight of 317.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129350869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).