trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid

C26H35N3O5 — CID 155151295

IUPACtrans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2cnn(C)c2COC(=O)N(C)C(C)C2CC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C26H35N3O5/c1-16-12-19(10-11-24(16)34-21-7-5-6-20(13-21)25(30)31)22-14-27-29(4)23(22)15-33-26(32)28(3)17(2)18-8-9-18/h10-12,14,17-18,20-21H,5-9,13,15H2,1-4H3,(H,30,31)/t17?,20-,21-/m0/s1
InChIKeyAIVSUFQNLNNWOB-FUKGKQRISA-N
MW469.58 g/mol
LogP4.78
Rot. Bonds8

About trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid (PubChem CID 155151295) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid
PubChem CID155151295
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nametrans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2cnn(C)c2COC(=O)N(C)C(C)C2CC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C26H35N3O5/c1-16-12-19(10-11-24(16)34-21-7-5-6-20(13-21)25(30)31)22-14-27-29(4)23(22)15-33-26(32)28(3)17(2)18-8-9-18/h10-12,14,17-18,20-21H,5-9,13,15H2,1-4H3,(H,30,31)/t17?,20-,21-/m0/s1
InChIKeyAIVSUFQNLNNWOB-FUKGKQRISA-N
XLogP4.78
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid (CID 155151295) is trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid is Cc1cc(-c2cnn(C)c2COC(=O)N(C)C(C)C2CC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is AIVSUFQNLNNWOB-FUKGKQRISA-N. The full InChI is InChI=1S/C26H35N3O5/c1-16-12-19(10-11-24(16)34-21-7-5-6-20(13-21)25(30)31)22-14-27-29(4)23(22)15-33-26(32)28(3)17(2)18-8-9-18/h10-12,14,17-18,20-21H,5-9,13,15H2,1-4H3,(H,30,31)/t17?,20-,21-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 469.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[5-[[1-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methylphenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155151295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).