(2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol

C27H36ClN3O4 — CID 93217248

IUPAC(2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)[C@H](C)CC
InChIInChI=1S/C27H36ClN3O4/c1-6-19(3)30(16-23(32)18-34-7-2)17-26-20(4)29-31(22-10-8-9-21(28)15-22)27(26)35-25-13-11-24(33-5)12-14-25/h8-15,19,23,32H,6-7,16-18H2,1-5H3/t19-,23+/m1/s1
InChIKeyQIMXNGXATPZSKZ-XXBNENTESA-N
MW502.06 g/mol
LogP5.63
Rot. Bonds13

About (2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol

(2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol (PubChem CID 93217248) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is (2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
PubChem CID93217248
Molecular FormulaC27H36ClN3O4
Molecular Weight502.06 g/mol
Exact Mass501.24
IUPAC Name(2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)[C@H](C)CC
InChIInChI=1S/C27H36ClN3O4/c1-6-19(3)30(16-23(32)18-34-7-2)17-26-20(4)29-31(22-10-8-9-21(28)15-22)27(26)35-25-13-11-24(33-5)12-14-25/h8-15,19,23,32H,6-7,16-18H2,1-5H3/t19-,23+/m1/s1
InChIKeyQIMXNGXATPZSKZ-XXBNENTESA-N
XLogP5.63
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 98630856
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 98632670
N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide
CID 93135372
N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068380
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol
CID 93217317
1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea
CID 51068525
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-methoxypropan-2-ol
CID 98632772
1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51068528
1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 42843153
(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
(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol
CID 93218268
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 99731404

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The IUPAC name of (2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol (CID 93217248) is (2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol is CCOC[C@@H](O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)[C@H](C)CC.
What is the InChIKey of (2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The InChIKey is QIMXNGXATPZSKZ-XXBNENTESA-N. The full InChI is InChI=1S/C27H36ClN3O4/c1-6-19(3)30(16-23(32)18-34-7-2)17-26-20(4)29-31(22-10-8-9-21(28)15-22)27(26)35-25-13-11-24(33-5)12-14-25/h8-15,19,23,32H,6-7,16-18H2,1-5H3/t19-,23+/m1/s1.
What are the key properties of (2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
(2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol has a molecular weight of 502.06 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 93217248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).