(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol

C27H32ClN3O3 — CID 93217940

About (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93217940) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol
• PubChem CID: 93217940
• Molecular Formula: C27H32ClN3O3
• Molecular Weight: 482.02 g/mol
• Exact Mass: 481.21
• IUPAC Name: (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol
• SMILES: C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C27H32ClN3O3/c1-3-15-33-19-23(32)17-30(16-21-13-14-21)18-24-20(2)29-31(22-9-5-4-6-10-22)27(24)34-26-12-8-7-11-25(26)28/h3-12,21,23,32H,1,13-19H2,2H3/t23-/m1/s1
• InChIKey: RBKRJUNWDXYVEM-HSZRJFAPSA-N
• XLogP: 5.40
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.02
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol?

The IUPAC name of (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol (CID 93217940) is (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol.

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

The canonical SMILES for (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CC1.

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

The InChIKey is RBKRJUNWDXYVEM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-3-15-33-19-23(32)17-30(16-21-13-14-21)18-24-20(2)29-31(22-9-5-4-6-10-22)27(24)34-26-12-8-7-11-25(26)28/h3-12,21,23,32H,1,13-19H2,2H3/t23-/m1/s1.

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

(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 482.02 g/mol, XLogP of 5.40, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93217940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).