2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C29H36N2O4 — CID 58433394

IUPAC2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCc1ccc(-c2nn(CC3CCC(COCC(=O)O)CC3)c(CCCO)c2-c2ccccc2)cc1
InChIInChI=1S/C29H36N2O4/c1-21-9-15-25(16-10-21)29-28(24-6-3-2-4-7-24)26(8-5-17-32)31(30-29)18-22-11-13-23(14-12-22)19-35-20-27(33)34/h2-4,6-7,9-10,15-16,22-23,32H,5,8,11-14,17-20H2,1H3,(H,33,34)
InChIKeyDXNXRQNKGVUPDQ-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.36
Rot. Bonds11

About 2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 58433394) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID58433394
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCc1ccc(-c2nn(CC3CCC(COCC(=O)O)CC3)c(CCCO)c2-c2ccccc2)cc1
InChIInChI=1S/C29H36N2O4/c1-21-9-15-25(16-10-21)29-28(24-6-3-2-4-7-24)26(8-5-17-32)31(30-29)18-22-11-13-23(14-12-22)19-35-20-27(33)34/h2-4,6-7,9-10,15-16,22-23,32H,5,8,11-14,17-20H2,1H3,(H,33,34)
InChIKeyDXNXRQNKGVUPDQ-UHFFFAOYSA-N
XLogP5.36
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 58433394) is 2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is Cc1ccc(-c2nn(CC3CCC(COCC(=O)O)CC3)c(CCCO)c2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is DXNXRQNKGVUPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-21-9-15-25(16-10-21)29-28(24-6-3-2-4-7-24)26(8-5-17-32)31(30-29)18-22-11-13-23(14-12-22)19-35-20-27(33)34/h2-4,6-7,9-10,15-16,22-23,32H,5,8,11-14,17-20H2,1H3,(H,33,34).
What are the key properties of 2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 476.62 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(3-hydroxypropyl)-3-(4-methylphenyl)-4-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 58433394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).