(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C14H13Cl2N3O2 — CID 163241160

IUPAC(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCn1cc(N2C[C@H](c3c(O)ccc(Cl)c3Cl)CC2=O)cn1
InChIInChI=1S/C14H13Cl2N3O2/c1-18-7-9(5-17-18)19-6-8(4-12(19)21)13-11(20)3-2-10(15)14(13)16/h2-3,5,7-8,20H,4,6H2,1H3/t8-/m1/s1
InChIKeyZJTRXUXCOLFXJO-MRVPVSSYSA-N
MW326.18 g/mol
LogP2.95
Rot. Bonds2

About (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 163241160) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID163241160
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Name(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCn1cc(N2C[C@H](c3c(O)ccc(Cl)c3Cl)CC2=O)cn1
InChIInChI=1S/C14H13Cl2N3O2/c1-18-7-9(5-17-18)19-6-8(4-12(19)21)13-11(20)3-2-10(15)14(13)16/h2-3,5,7-8,20H,4,6H2,1H3/t8-/m1/s1
InChIKeyZJTRXUXCOLFXJO-MRVPVSSYSA-N
XLogP2.95
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 163241160) is (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is Cn1cc(N2C[C@H](c3c(O)ccc(Cl)c3Cl)CC2=O)cn1.
What is the InChIKey of (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is ZJTRXUXCOLFXJO-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c1-18-7-9(5-17-18)19-6-8(4-12(19)21)13-11(20)3-2-10(15)14(13)16/h2-3,5,7-8,20H,4,6H2,1H3/t8-/m1/s1.
What are the key properties of (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 326.18 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 163241160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).