(2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

C22H27N3O3 — CID 97118337

IUPAC(2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCCn1nc(CC(C)C)cc1C(=O)N1CC[C@]2(CC(=O)c3ccccc3O2)C1
InChIInChI=1S/C22H27N3O3/c1-4-25-18(12-16(23-25)11-15(2)3)21(27)24-10-9-22(14-24)13-19(26)17-7-5-6-8-20(17)28-22/h5-8,12,15H,4,9-11,13-14H2,1-3H3/t22-/m0/s1
InChIKeyXOGCYDKYLVRHKT-QFIPXVFZSA-N
MW381.48 g/mol
LogP3.35
Rot. Bonds4

About (2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

(2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 97118337) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name(2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID97118337
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCCn1nc(CC(C)C)cc1C(=O)N1CC[C@]2(CC(=O)c3ccccc3O2)C1
InChIInChI=1S/C22H27N3O3/c1-4-25-18(12-16(23-25)11-15(2)3)21(27)24-10-9-22(14-24)13-19(26)17-7-5-6-8-20(17)28-22/h5-8,12,15H,4,9-11,13-14H2,1-3H3/t22-/m0/s1
InChIKeyXOGCYDKYLVRHKT-QFIPXVFZSA-N
XLogP3.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of (2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 97118337) is (2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for (2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for (2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is CCn1nc(CC(C)C)cc1C(=O)N1CC[C@]2(CC(=O)c3ccccc3O2)C1.
What is the InChIKey of (2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is XOGCYDKYLVRHKT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-25-18(12-16(23-25)11-15(2)3)21(27)24-10-9-22(14-24)13-19(26)17-7-5-6-8-20(17)28-22/h5-8,12,15H,4,9-11,13-14H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
(2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 381.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 97118337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).