(3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

C17H21ClFN3O — CID 50970348

IUPAC(3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
SMILESCc1nn(C)c(Cl)c1CN1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C17H21ClFN3O/c1-11-15(17(18)21(2)20-11)9-22-8-7-14(16(23)10-22)12-3-5-13(19)6-4-12/h3-6,14,16,23H,7-10H2,1-2H3/t14-,16+/m0/s1
InChIKeyLZDSMDWANWFDQH-GOEBONIOSA-N
MW337.83 g/mol
LogP2.87
Rot. Bonds3

About (3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

(3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol (PubChem CID 50970348) has the molecular formula C17H21ClFN3O and a molecular weight of 337.83 g/mol. Its IUPAC name is (3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
PubChem CID50970348
Molecular FormulaC17H21ClFN3O
Molecular Weight337.83 g/mol
Exact Mass337.14
IUPAC Name(3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
SMILESCc1nn(C)c(Cl)c1CN1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C17H21ClFN3O/c1-11-15(17(18)21(2)20-11)9-22-8-7-14(16(23)10-22)12-3-5-13(19)6-4-12/h3-6,14,16,23H,7-10H2,1-2H3/t14-,16+/m0/s1
InChIKeyLZDSMDWANWFDQH-GOEBONIOSA-N
XLogP2.87
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
The IUPAC name of (3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol (CID 50970348) is (3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol is Cc1nn(C)c(Cl)c1CN1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1.
What is the InChIKey of (3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
The InChIKey is LZDSMDWANWFDQH-GOEBONIOSA-N. The full InChI is InChI=1S/C17H21ClFN3O/c1-11-15(17(18)21(2)20-11)9-22-8-7-14(16(23)10-22)12-3-5-13(19)6-4-12/h3-6,14,16,23H,7-10H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
(3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol has a molecular weight of 337.83 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol is sourced from PubChem (CID 50970348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).