(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol

C28H37N3O3 — CID 93220102

About (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol

(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93220102) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 93220102
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(CC1CC1)C[C@H](O)COCC(C)C
• InChI: InChI=1S/C28H37N3O3/c1-21(2)19-33-20-25(32)17-30(16-23-14-15-23)18-27-22(3)29-31(24-10-6-4-7-11-24)28(27)34-26-12-8-5-9-13-26/h4-13,21,23,25,32H,14-20H2,1-3H3/t25-/m0/s1
• InChIKey: BILJLIQVKHDTIA-VWLOTQADSA-N
• XLogP: 5.22
• 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	463.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

The IUPAC name of (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol (CID 93220102) is (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol is Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(CC1CC1)C[C@H](O)COCC(C)C.

What is the InChIKey of (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

The InChIKey is BILJLIQVKHDTIA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-21(2)19-33-20-25(32)17-30(16-23-14-15-23)18-27-22(3)29-31(24-10-6-4-7-11-24)28(27)34-26-12-8-5-9-13-26/h4-13,21,23,25,32H,14-20H2,1-3H3/t25-/m0/s1.

What are the key properties of (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?

(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 463.62 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93220102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).