(2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

C29H39N3O4 — CID 98631909

About (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 98631909) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
• PubChem CID: 98631909
• Molecular Formula: C29H39N3O4
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.29
• IUPAC Name: (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
• SMILES: C=CCOC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC
• InChI: InChI=1S/C29H39N3O4/c1-6-18-35-21-24(33)19-31(22(4)7-2)20-27-28(8-3)30-32(23-12-10-9-11-13-23)29(27)36-26-16-14-25(34-5)15-17-26/h6,9-17,22,24,33H,1,7-8,18-21H2,2-5H3/t22-,24-/m1/s1
• InChIKey: ZIZZEPHWHZTYEQ-ISKFKSNPSA-N
• XLogP: 5.40
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?

The IUPAC name of (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 98631909) is (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.

What is the SMILES notation for (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?

The canonical SMILES for (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC.

What is the InChIKey of (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?

The InChIKey is ZIZZEPHWHZTYEQ-ISKFKSNPSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-6-18-35-21-24(33)19-31(22(4)7-2)20-27-28(8-3)30-32(23-12-10-9-11-13-23)29(27)36-26-16-14-25(34-5)15-17-26/h6,9-17,22,24,33H,1,7-8,18-21H2,2-5H3/t22-,24-/m1/s1.

What are the key properties of (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?

(2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 493.65 g/mol, XLogP of 5.40, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 98631909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).