(2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

C37H49N3O5 — CID 171550187

IUPAC(2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCCc1ccc(COC2=C(C)CCC=C2c2cccc(-n3ncc(C(=O)O)c3OC)n2)c(C)c1CCC.CC[C@H]1CCCO1
InChIInChI=1S/C31H37N3O4.C6H12O/c1-6-10-22-16-17-23(21(4)24(22)11-7-2)19-38-29-20(3)12-8-13-25(29)27-14-9-15-28(33-27)34-30(37-5)26(18-32-34)31(35)36;1-2-6-4-3-5-7-6/h9,13-18H,6-8,10-12,19H2,1-5H3,(H,35,36);6H,2-5H2,1H3/t;6-/m.0/s1
InChIKeySDNJEZZNFIINNY-ZCMDIHMWSA-N
MW615.82 g/mol
LogP8.43
Rot. Bonds12

About (2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

(2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 171550187) has the molecular formula C37H49N3O5 and a molecular weight of 615.82 g/mol. Its IUPAC name is (2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID171550187
Molecular FormulaC37H49N3O5
Molecular Weight615.82 g/mol
Exact Mass615.37
IUPAC Name(2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCCCc1ccc(COC2=C(C)CCC=C2c2cccc(-n3ncc(C(=O)O)c3OC)n2)c(C)c1CCC.CC[C@H]1CCCO1
InChIInChI=1S/C31H37N3O4.C6H12O/c1-6-10-22-16-17-23(21(4)24(22)11-7-2)19-38-29-20(3)12-8-13-25(29)27-14-9-15-28(33-27)34-30(37-5)26(18-32-34)31(35)36;1-2-6-4-3-5-7-6/h9,13-18H,6-8,10-12,19H2,1-5H3,(H,35,36);6H,2-5H2,1H3/t;6-/m.0/s1
InChIKeySDNJEZZNFIINNY-ZCMDIHMWSA-N
XLogP8.43
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of (2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 171550187) is (2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for (2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for (2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCCc1ccc(COC2=C(C)CCC=C2c2cccc(-n3ncc(C(=O)O)c3OC)n2)c(C)c1CCC.CC[C@H]1CCCO1.
What is the InChIKey of (2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is SDNJEZZNFIINNY-ZCMDIHMWSA-N. The full InChI is InChI=1S/C31H37N3O4.C6H12O/c1-6-10-22-16-17-23(21(4)24(22)11-7-2)19-38-29-20(3)12-8-13-25(29)27-14-9-15-28(33-27)34-30(37-5)26(18-32-34)31(35)36;1-2-6-4-3-5-7-6/h9,13-18H,6-8,10-12,19H2,1-5H3,(H,35,36);6H,2-5H2,1H3/t;6-/m.0/s1.
What are the key properties of (2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?
(2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 615.82 g/mol, XLogP of 8.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyloxolane;5-methoxy-1-[6-[5-methyl-6-[(2-methyl-3,4-dipropylphenyl)methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 171550187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).