(2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol

C31H37N3O3 — CID 93219000

IUPAC(2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESCC[C@@H](C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@H](O)Cc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-5-23(2)34(21-26(35)20-24-14-8-6-9-15-24)22-27-30(25-16-10-7-11-17-25)32-33(3)31(27)37-29-19-13-12-18-28(29)36-4/h6-19,23,26,35H,5,20-22H2,1-4H3/t23-,26-/m1/s1
InChIKeyCJHGTQUQRFRYBS-ZEQKJWHPSA-N
MW499.66 g/mol
LogP6.09
Rot. Bonds12

About (2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol

(2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol (PubChem CID 93219000) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is (2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
PubChem CID93219000
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name(2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
SMILESCC[C@@H](C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@H](O)Cc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-5-23(2)34(21-26(35)20-24-14-8-6-9-15-24)22-27-30(25-16-10-7-11-17-25)32-33(3)31(27)37-29-19-13-12-18-28(29)36-4/h6-19,23,26,35H,5,20-22H2,1-4H3/t23-,26-/m1/s1
InChIKeyCJHGTQUQRFRYBS-ZEQKJWHPSA-N
XLogP6.09
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?
The IUPAC name of (2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol (CID 93219000) is (2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol.
What is the SMILES notation for (2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?
The canonical SMILES for (2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol is CC[C@@H](C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C[C@H](O)Cc1ccccc1.
What is the InChIKey of (2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?
The InChIKey is CJHGTQUQRFRYBS-ZEQKJWHPSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-5-23(2)34(21-26(35)20-24-14-8-6-9-15-24)22-27-30(25-16-10-7-11-17-25)32-33(3)31(27)37-29-19-13-12-18-28(29)36-4/h6-19,23,26,35H,5,20-22H2,1-4H3/t23-,26-/m1/s1.
What are the key properties of (2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol?
(2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol has a molecular weight of 499.66 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 93219000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).