trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

C22H28N4O5 — CID 158954898

About trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 158954898) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 158954898
• Molecular Formula: C22H28N4O5
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.21
• IUPAC Name: trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2cnn(C)c2CC(=O)OCC2CC2)ncc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C22H28N4O5/c1-13-19(31-16-5-3-4-15(8-16)22(28)29)11-23-21(25-13)17-10-24-26(2)18(17)9-20(27)30-12-14-6-7-14/h10-11,14-16H,3-9,12H2,1-2H3,(H,28,29)/t15-,16-/m0/s1
• InChIKey: JLWOCWGRYJZQLT-HOTGVXAUSA-N
• XLogP: 2.70
• TPSA: 116.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (CID 158954898) is trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is Cc1nc(-c2cnn(C)c2CC(=O)OCC2CC2)ncc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?

The InChIKey is JLWOCWGRYJZQLT-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-13-19(31-16-5-3-4-15(8-16)22(28)29)11-23-21(25-13)17-10-24-26(2)18(17)9-20(27)30-12-14-6-7-14/h10-11,14-16H,3-9,12H2,1-2H3,(H,28,29)/t15-,16-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[2-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 158954898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).