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

C17H20ClN3O2 — CID 97075547

IUPAC2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCn1cc(C[C@@H]2CCN(C(=O)Cc3ccc(O)cc3Cl)C2)cn1
InChIInChI=1S/C17H20ClN3O2/c1-20-10-13(9-19-20)6-12-4-5-21(11-12)17(23)7-14-2-3-15(22)8-16(14)18/h2-3,8-10,12,22H,4-7,11H2,1H3/t12-/m0/s1
InChIKeyXERMJOVLNLKGAX-LBPRGKRZSA-N
MW333.82 g/mol
LogP2.41
Rot. Bonds4

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

2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 97075547) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID97075547
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCn1cc(C[C@@H]2CCN(C(=O)Cc3ccc(O)cc3Cl)C2)cn1
InChIInChI=1S/C17H20ClN3O2/c1-20-10-13(9-19-20)6-12-4-5-21(11-12)17(23)7-14-2-3-15(22)8-16(14)18/h2-3,8-10,12,22H,4-7,11H2,1H3/t12-/m0/s1
InChIKeyXERMJOVLNLKGAX-LBPRGKRZSA-N
XLogP2.41
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone (CID 97075547) is 2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone is Cn1cc(C[C@@H]2CCN(C(=O)Cc3ccc(O)cc3Cl)C2)cn1.
What is the InChIKey of 2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is XERMJOVLNLKGAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-20-10-13(9-19-20)6-12-4-5-21(11-12)17(23)7-14-2-3-15(22)8-16(14)18/h2-3,8-10,12,22H,4-7,11H2,1H3/t12-/m0/s1.
What are the key properties of 2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone?
2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 333.82 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97075547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).