(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C29H41N3O4 — CID 99732052

IUPAC(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H](O)COC(C)(C)C
InChIInChI=1S/C29H41N3O4/c1-8-21(2)31(18-24(33)20-35-29(4,5)6)19-25-22(3)30-32(23-14-10-9-11-15-23)28(25)36-27-17-13-12-16-26(27)34-7/h9-17,21,24,33H,8,18-20H2,1-7H3/t21-,24+/m0/s1
InChIKeyNSKUQSCGBBGNDV-XUZZJYLKSA-N
MW495.66 g/mol
LogP5.76
Rot. Bonds12

About (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 99732052) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID99732052
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H](O)COC(C)(C)C
InChIInChI=1S/C29H41N3O4/c1-8-21(2)31(18-24(33)20-35-29(4,5)6)19-25-22(3)30-32(23-14-10-9-11-15-23)28(25)36-27-17-13-12-16-26(27)34-7/h9-17,21,24,33H,8,18-20H2,1-7H3/t21-,24+/m0/s1
InChIKeyNSKUQSCGBBGNDV-XUZZJYLKSA-N
XLogP5.76
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 99731704
(2S)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93230585
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 99728930
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 46025533
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93217385
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylpropan-2-ol
CID 93217382
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93217395
(2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230911
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-methoxypropan-2-ol
CID 98632772
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46025824
(2S)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230584
(2R)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93218416

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 99732052) is (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H](O)COC(C)(C)C.
What is the InChIKey of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is NSKUQSCGBBGNDV-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-8-21(2)31(18-24(33)20-35-29(4,5)6)19-25-22(3)30-32(23-14-10-9-11-15-23)28(25)36-27-17-13-12-16-26(27)34-7/h9-17,21,24,33H,8,18-20H2,1-7H3/t21-,24+/m0/s1.
What are the key properties of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 495.66 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 99732052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).