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

C30H35N3O3 — CID 93224322

IUPAC(2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1ccccc1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C30H35N3O3/c1-3-29-28(22-32(21-26(34)23-35-4-2)20-24-14-8-5-9-15-24)30(36-27-18-12-7-13-19-27)33(31-29)25-16-10-6-11-17-25/h5-19,26,34H,3-4,20-23H2,1-2H3/t26-/m0/s1
InChIKeyRXWZSVBJJKYNRA-SANMLTNESA-N
MW485.63 g/mol
LogP5.63
Rot. Bonds13

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

(2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol (PubChem CID 93224322) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
PubChem CID93224322
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name(2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1ccccc1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C30H35N3O3/c1-3-29-28(22-32(21-26(34)23-35-4-2)20-24-14-8-5-9-15-24)30(36-27-18-12-7-13-19-27)33(31-29)25-16-10-6-11-17-25/h5-19,26,34H,3-4,20-23H2,1-2H3/t26-/m0/s1
InChIKeyRXWZSVBJJKYNRA-SANMLTNESA-N
XLogP5.63
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol with MolForge

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Related Compounds

1-ethoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]propan-2-ol
CID 46029352
(2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224321
(2R)-1-ethoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol
CID 93224496
(2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93224397
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93224413
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93224483
(2R)-1-ethoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol
CID 93224341
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 93224366
(2R)-1-ethoxy-3-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93217572
(2R)-1-ethoxy-3-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93230881
1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 46025642
(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93217607

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol?
The IUPAC name of (2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol (CID 93224322) is (2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol is CCOC[C@@H](O)CN(Cc1ccccc1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1.
What is the InChIKey of (2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol?
The InChIKey is RXWZSVBJJKYNRA-SANMLTNESA-N. The full InChI is InChI=1S/C30H35N3O3/c1-3-29-28(22-32(21-26(34)23-35-4-2)20-24-14-8-5-9-15-24)30(36-27-18-12-7-13-19-27)33(31-29)25-16-10-6-11-17-25/h5-19,26,34H,3-4,20-23H2,1-2H3/t26-/m0/s1.
What are the key properties of (2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol?
(2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol has a molecular weight of 485.63 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 93224322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).