2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid

C26H32N2O5 — CID 66862842

IUPAC2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid
SMILESCOc1cc(C(O)[C@H](CCCc2ccccc2)Cn2ccc(CC(=O)O)n2)cc(OC)c1C
InChIInChI=1S/C26H32N2O5/c1-18-23(32-2)14-21(15-24(18)33-3)26(31)20(11-7-10-19-8-5-4-6-9-19)17-28-13-12-22(27-28)16-25(29)30/h4-6,8-9,12-15,20,26,31H,7,10-11,16-17H2,1-3H3,(H,29,30)/t20-,26?/m1/s1
InChIKeyFLJHWICXDFFYEP-TUHVGIAZSA-N
MW452.55 g/mol
LogP4.21
Rot. Bonds12

About 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid

2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid (PubChem CID 66862842) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid
PubChem CID66862842
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid
SMILESCOc1cc(C(O)[C@H](CCCc2ccccc2)Cn2ccc(CC(=O)O)n2)cc(OC)c1C
InChIInChI=1S/C26H32N2O5/c1-18-23(32-2)14-21(15-24(18)33-3)26(31)20(11-7-10-19-8-5-4-6-9-19)17-28-13-12-22(27-28)16-25(29)30/h4-6,8-9,12-15,20,26,31H,7,10-11,16-17H2,1-3H3,(H,29,30)/t20-,26?/m1/s1
InChIKeyFLJHWICXDFFYEP-TUHVGIAZSA-N
XLogP4.21
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid (CID 66862842) is 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid is COc1cc(C(O)[C@H](CCCc2ccccc2)Cn2ccc(CC(=O)O)n2)cc(OC)c1C.
What is the InChIKey of 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid?
The InChIKey is FLJHWICXDFFYEP-TUHVGIAZSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-18-23(32-2)14-21(15-24(18)33-3)26(31)20(11-7-10-19-8-5-4-6-9-19)17-28-13-12-22(27-28)16-25(29)30/h4-6,8-9,12-15,20,26,31H,7,10-11,16-17H2,1-3H3,(H,29,30)/t20-,26?/m1/s1.
What are the key properties of 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid?
2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid has a molecular weight of 452.55 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid is sourced from PubChem (CID 66862842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).