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

C27H35N3O3 — CID 93224397

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

(2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol (PubChem CID 93224397) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
• PubChem CID: 93224397
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: (2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
• SMILES: CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1
• InChI: InChI=1S/C27H35N3O3/c1-3-26-25(19-29(17-21-15-16-21)18-23(31)20-32-4-2)27(33-24-13-9-6-10-14-24)30(28-26)22-11-7-5-8-12-22/h5-14,21,23,31H,3-4,15-20H2,1-2H3/t23-/m0/s1
• InChIKey: KEJVBAUGJXDJKN-QHCPKHFHSA-N
• XLogP: 4.84
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol (CID 93224397) is (2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol.

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

The canonical SMILES for (2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol is CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1.

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

The InChIKey is KEJVBAUGJXDJKN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-3-26-25(19-29(17-21-15-16-21)18-23(31)20-32-4-2)27(33-24-13-9-6-10-14-24)30(28-26)22-11-7-5-8-12-22/h5-14,21,23,31H,3-4,15-20H2,1-2H3/t23-/m0/s1.

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

(2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol has a molecular weight of 449.60 g/mol, XLogP of 4.84, 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-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 93224397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).