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

C29H32ClN3O3 — CID 93218507

IUPAC(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
SMILESCOCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C[C@H](O)Cc1ccccc1
InChIInChI=1S/C29H32ClN3O3/c1-32-29(36-27-16-10-9-15-26(27)30)25(28(31-32)23-13-7-4-8-14-23)21-33(17-18-35-2)20-24(34)19-22-11-5-3-6-12-22/h3-16,24,34H,17-21H2,1-2H3/t24-/m1/s1
InChIKeyAAYOBHHMPARSLG-XMMPIXPASA-N
MW506.05 g/mol
LogP5.58
Rot. Bonds12

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

(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol (PubChem CID 93218507) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
PubChem CID93218507
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC Name(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
SMILESCOCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C[C@H](O)Cc1ccccc1
InChIInChI=1S/C29H32ClN3O3/c1-32-29(36-27-16-10-9-15-26(27)30)25(28(31-32)23-13-7-4-8-14-23)21-33(17-18-35-2)20-24(34)19-22-11-5-3-6-12-22/h3-16,24,34H,17-21H2,1-2H3/t24-/m1/s1
InChIKeyAAYOBHHMPARSLG-XMMPIXPASA-N
XLogP5.58
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93217890
(2R)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
CID 93218964
(2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
CID 93218572
(2R)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93219452
2-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 42843207
2-chloro-N-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 51069611
1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol
CID 46026075
(2S)-1-methoxy-3-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218719
(2S)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93224582
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol
CID 42843240
(2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
CID 99732788
(2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93219000

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol?
The IUPAC name of (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol (CID 93218507) is (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol.
What is the SMILES notation for (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol?
The canonical SMILES for (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol is COCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C[C@H](O)Cc1ccccc1.
What is the InChIKey of (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol?
The InChIKey is AAYOBHHMPARSLG-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-32-29(36-27-16-10-9-15-26(27)30)25(28(31-32)23-13-7-4-8-14-23)21-33(17-18-35-2)20-24(34)19-22-11-5-3-6-12-22/h3-16,24,34H,17-21H2,1-2H3/t24-/m1/s1.
What are the key properties of (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol?
(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol has a molecular weight of 506.05 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 93218507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).