1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

C26H30ClN3O3 — CID 93227828

IUPAC1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCC4(CC3)OCCO4)[C@@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C26H30ClN3O3/c1-18-7-8-19(2)21(15-18)23-16-24(20-5-3-4-6-22(20)27)30(28-23)25(31)17-29-11-9-26(10-12-29)32-13-14-33-26/h3-8,15,24H,9-14,16-17H2,1-2H3/t24-/m1/s1
InChIKeyUSZMKRFCDRQOHX-XMMPIXPASA-N
MW468.00 g/mol
LogP4.47
Rot. Bonds4

About 1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 93227828) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID93227828
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCC4(CC3)OCCO4)[C@@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C26H30ClN3O3/c1-18-7-8-19(2)21(15-18)23-16-24(20-5-3-4-6-22(20)27)30(28-23)25(31)17-29-11-9-26(10-12-29)32-13-14-33-26/h3-8,15,24H,9-14,16-17H2,1-2H3/t24-/m1/s1
InChIKeyUSZMKRFCDRQOHX-XMMPIXPASA-N
XLogP4.47
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone with MolForge

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Related Compounds

1-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227625
1-[(3R)-5-(2,5-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227974
1-[(3R)-3-(2-chlorophenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228505
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227924
1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46030840
1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 46030342
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[3-(2-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030615
1-[(3S)-3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228456
1-[(3R)-3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228457
1-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227906
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229207
1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845213

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 93227828) is 1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is Cc1ccc(C)c(C2=NN(C(=O)CN3CCC4(CC3)OCCO4)[C@@H](c3ccccc3Cl)C2)c1.
What is the InChIKey of 1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is USZMKRFCDRQOHX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-18-7-8-19(2)21(15-18)23-16-24(20-5-3-4-6-22(20)27)30(28-23)25(31)17-29-11-9-26(10-12-29)32-13-14-33-26/h3-8,15,24H,9-14,16-17H2,1-2H3/t24-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 468.00 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 93227828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).