(3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C16H19ClFN3O — CID 135093035

IUPAC(3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3cc(F)ccc3Cl)C[C@@H]2O)n[nH]1
InChIInChI=1S/C16H19ClFN3O/c1-10-4-14(20-19-10)6-12-8-21(9-16(12)22)7-11-5-13(18)2-3-15(11)17/h2-5,12,16,22H,6-9H2,1H3,(H,19,20)/t12-,16+/m1/s1
InChIKeyRFRWZPUAGYCATP-WBMJQRKESA-N
MW323.80 g/mol
LogP2.55
Rot. Bonds4

About (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 135093035) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
PubChem CID135093035
Molecular FormulaC16H19ClFN3O
Molecular Weight323.80 g/mol
Exact Mass323.12
IUPAC Name(3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3cc(F)ccc3Cl)C[C@@H]2O)n[nH]1
InChIInChI=1S/C16H19ClFN3O/c1-10-4-14(20-19-10)6-12-8-21(9-16(12)22)7-11-5-13(18)2-3-15(11)17/h2-5,12,16,22H,6-9H2,1H3,(H,19,20)/t12-,16+/m1/s1
InChIKeyRFRWZPUAGYCATP-WBMJQRKESA-N
XLogP2.55
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 135093035) is (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3cc(F)ccc3Cl)C[C@@H]2O)n[nH]1.
What is the InChIKey of (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The InChIKey is RFRWZPUAGYCATP-WBMJQRKESA-N. The full InChI is InChI=1S/C16H19ClFN3O/c1-10-4-14(20-19-10)6-12-8-21(9-16(12)22)7-11-5-13(18)2-3-15(11)17/h2-5,12,16,22H,6-9H2,1H3,(H,19,20)/t12-,16+/m1/s1.
What are the key properties of (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
(3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 323.80 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 135093035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).