1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol

C31H37N3O4 — CID 42843153

IUPAC1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
SMILESCOc1ccc(Oc2c(CN(CC(O)COCc3ccccc3)C(C)C)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C31H37N3O4/c1-23(2)33(19-27(35)22-37-21-25-11-7-5-8-12-25)20-30-24(3)32-34(26-13-9-6-10-14-26)31(30)38-29-17-15-28(36-4)16-18-29/h5-18,23,27,35H,19-22H2,1-4H3
InChIKeyDQZVDNJTVYVKFI-UHFFFAOYSA-N
MW515.65 g/mol
LogP5.77
Rot. Bonds13

About 1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol

1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol (PubChem CID 42843153) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
PubChem CID42843153
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
SMILESCOc1ccc(Oc2c(CN(CC(O)COCc3ccccc3)C(C)C)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C31H37N3O4/c1-23(2)33(19-27(35)22-37-21-25-11-7-5-8-12-25)20-30-24(3)32-34(26-13-9-6-10-14-26)31(30)38-29-17-15-28(36-4)16-18-29/h5-18,23,27,35H,19-22H2,1-4H3
InChIKeyDQZVDNJTVYVKFI-UHFFFAOYSA-N
XLogP5.77
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol
CID 93218268
(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230281
(2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93217969
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 46025533
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 46025821
(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-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93218412
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-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93224435
1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 46025774
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 98632670
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93217395

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol (CID 42843153) is 1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol is COc1ccc(Oc2c(CN(CC(O)COCc3ccccc3)C(C)C)c(C)nn2-c2ccccc2)cc1.
What is the InChIKey of 1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
The InChIKey is DQZVDNJTVYVKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-23(2)33(19-27(35)22-37-21-25-11-7-5-8-12-25)20-30-24(3)32-34(26-13-9-6-10-14-26)31(30)38-29-17-15-28(36-4)16-18-29/h5-18,23,27,35H,19-22H2,1-4H3.
What are the key properties of 1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol?
1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol has a molecular weight of 515.65 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 42843153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).