2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol

C30H35N3O2 — CID 42845318

IUPAC2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
SMILESCCC(C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(O)c1ccccc1
InChIInChI=1S/C30H35N3O2/c1-5-23(3)33(21-28(34)24-12-8-6-9-13-24)20-27-29(25-14-10-7-11-15-25)31-32(4)30(27)35-26-18-16-22(2)17-19-26/h6-19,23,28,34H,5,20-21H2,1-4H3
InChIKeyRPWNBWWWDGUWFG-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.52
Rot. Bonds10

About 2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol

2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol (PubChem CID 42845318) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
PubChem CID42845318
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
SMILESCCC(C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(O)c1ccccc1
InChIInChI=1S/C30H35N3O2/c1-5-23(3)33(21-28(34)24-12-8-6-9-13-24)20-27-29(25-14-10-7-11-15-25)31-32(4)30(27)35-26-18-16-22(2)17-19-26/h6-19,23,28,34H,5,20-21H2,1-4H3
InChIKeyRPWNBWWWDGUWFG-UHFFFAOYSA-N
XLogP6.52
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol with MolForge

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Related Compounds

(2R)-1-ethoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93224138
1-[butan-2-yl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46026269
1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol
CID 46025462
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 46026524
1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 46029229
1-methoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 46032102
(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 93219333
(2S)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93231118
1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46032095
(2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93231138
1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
CID 46032111
1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 46026234

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
The IUPAC name of 2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol (CID 42845318) is 2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
The canonical SMILES for 2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol is CCC(C)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(O)c1ccccc1.
What is the InChIKey of 2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
The InChIKey is RPWNBWWWDGUWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-5-23(3)33(21-28(34)24-12-8-6-9-13-24)20-27-29(25-14-10-7-11-15-25)31-32(4)30(27)35-26-18-16-22(2)17-19-26/h6-19,23,28,34H,5,20-21H2,1-4H3.
What are the key properties of 2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol?
2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol has a molecular weight of 469.63 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol is sourced from PubChem (CID 42845318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).