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

C31H34N2O5 — CID 66862773

IUPAC2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid
SMILESCOc1cc(C(O)[C@H](CCCc2ccccc2)Cn2cc(-c3ccccc3C(=O)O)cn2)cc(OC)c1C
InChIInChI=1S/C31H34N2O5/c1-21-28(37-2)16-24(17-29(21)38-3)30(34)23(13-9-12-22-10-5-4-6-11-22)19-33-20-25(18-32-33)26-14-7-8-15-27(26)31(35)36/h4-8,10-11,14-18,20,23,30,34H,9,12-13,19H2,1-3H3,(H,35,36)/t23-,30?/m1/s1
InChIKeyMVNAQHQBIXQHMQ-ZCQJSQKNSA-N
MW514.62 g/mol
LogP5.95
Rot. Bonds12

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

2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid (PubChem CID 66862773) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid
PubChem CID66862773
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid
SMILESCOc1cc(C(O)[C@H](CCCc2ccccc2)Cn2cc(-c3ccccc3C(=O)O)cn2)cc(OC)c1C
InChIInChI=1S/C31H34N2O5/c1-21-28(37-2)16-24(17-29(21)38-3)30(34)23(13-9-12-22-10-5-4-6-11-22)19-33-20-25(18-32-33)26-14-7-8-15-27(26)31(35)36/h4-8,10-11,14-18,20,23,30,34H,9,12-13,19H2,1-3H3,(H,35,36)/t23-,30?/m1/s1
InChIKeyMVNAQHQBIXQHMQ-ZCQJSQKNSA-N
XLogP5.95
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.95
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-4-yl]benzoic acid?
The IUPAC name of 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid (CID 66862773) is 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid is COc1cc(C(O)[C@H](CCCc2ccccc2)Cn2cc(-c3ccccc3C(=O)O)cn2)cc(OC)c1C.
What is the InChIKey of 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid?
The InChIKey is MVNAQHQBIXQHMQ-ZCQJSQKNSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-21-28(37-2)16-24(17-29(21)38-3)30(34)23(13-9-12-22-10-5-4-6-11-22)19-33-20-25(18-32-33)26-14-7-8-15-27(26)31(35)36/h4-8,10-11,14-18,20,23,30,34H,9,12-13,19H2,1-3H3,(H,35,36)/t23-,30?/m1/s1.
What are the key properties of 2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid?
2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid has a molecular weight of 514.62 g/mol, XLogP of 5.95, 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-4-yl]benzoic acid is sourced from PubChem (CID 66862773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).