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

C28H37N3O4 — CID 93217607

IUPAC(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1
InChIInChI=1S/C28H37N3O4/c1-4-27-26(19-30(17-21-14-15-21)18-23(32)20-34-5-2)28(31(29-27)22-10-7-6-8-11-22)35-25-13-9-12-24(16-25)33-3/h6-13,16,21,23,32H,4-5,14-15,17-20H2,1-3H3/t23-/m0/s1
InChIKeyUTGOIUOSITWVEN-QHCPKHFHSA-N
MW479.62 g/mol
LogP4.84
Rot. Bonds14

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

(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol (PubChem CID 93217607) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
PubChem CID93217607
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1
InChIInChI=1S/C28H37N3O4/c1-4-27-26(19-30(17-21-14-15-21)18-23(32)20-34-5-2)28(31(29-27)22-10-7-6-8-11-22)35-25-13-9-12-24(16-25)33-3/h6-13,16,21,23,32H,4-5,14-15,17-20H2,1-3H3/t23-/m0/s1
InChIKeyUTGOIUOSITWVEN-QHCPKHFHSA-N
XLogP4.84
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93224397
2-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 42843064
(2R)-1-ethoxy-3-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93217572
(2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230863
(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
1-ethoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]propan-2-ol
CID 46029352
1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 46028263
(2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93224322
(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224571
(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93224465

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The IUPAC name of (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol (CID 93217607) is (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol is CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1.
What is the InChIKey of (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The InChIKey is UTGOIUOSITWVEN-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-4-27-26(19-30(17-21-14-15-21)18-23(32)20-34-5-2)28(31(29-27)22-10-7-6-8-11-22)35-25-13-9-12-24(16-25)33-3/h6-13,16,21,23,32H,4-5,14-15,17-20H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol has a molecular weight of 479.62 g/mol, XLogP of 4.84, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 93217607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).