(3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone

C16H17ClFN3O2 — CID 97075555

IUPAC(3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCn1cc(C[C@@H]2CCN(C(=O)c3cc(F)cc(Cl)c3O)C2)cn1
InChIInChI=1S/C16H17ClFN3O2/c1-20-8-11(7-19-20)4-10-2-3-21(9-10)16(23)13-5-12(18)6-14(17)15(13)22/h5-8,10,22H,2-4,9H2,1H3/t10-/m0/s1
InChIKeyRCRFEFJFZNMDFU-JTQLQIEISA-N
MW337.78 g/mol
LogP2.62
Rot. Bonds3

About (3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone

(3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 97075555) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is (3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID97075555
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name(3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCn1cc(C[C@@H]2CCN(C(=O)c3cc(F)cc(Cl)c3O)C2)cn1
InChIInChI=1S/C16H17ClFN3O2/c1-20-8-11(7-19-20)4-10-2-3-21(9-10)16(23)13-5-12(18)6-14(17)15(13)22/h5-8,10,22H,2-4,9H2,1H3/t10-/m0/s1
InChIKeyRCRFEFJFZNMDFU-JTQLQIEISA-N
XLogP2.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone (CID 97075555) is (3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone is Cn1cc(C[C@@H]2CCN(C(=O)c3cc(F)cc(Cl)c3O)C2)cn1.
What is the InChIKey of (3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is RCRFEFJFZNMDFU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-20-8-11(7-19-20)4-10-2-3-21(9-10)16(23)13-5-12(18)6-14(17)15(13)22/h5-8,10,22H,2-4,9H2,1H3/t10-/m0/s1.
What are the key properties of (3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
(3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 337.78 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-fluoro-2-hydroxyphenyl)-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97075555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).