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

C26H34ClN3O3 — CID 46025821

IUPAC1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1CN(CC(O)COC(C)C)C(C)C
InChIInChI=1S/C26H34ClN3O3/c1-18(2)29(15-23(31)17-32-19(3)4)16-25-20(5)28-30(22-9-7-6-8-10-22)26(25)33-24-13-11-21(27)12-14-24/h6-14,18-19,23,31H,15-17H2,1-5H3
InChIKeyWNQNXUYTZIKYCS-UHFFFAOYSA-N
MW472.03 g/mol
LogP5.62
Rot. Bonds11

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

1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 46025821) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID46025821
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC Name1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1CN(CC(O)COC(C)C)C(C)C
InChIInChI=1S/C26H34ClN3O3/c1-18(2)29(15-23(31)17-32-19(3)4)16-25-20(5)28-30(22-9-7-6-8-10-22)26(25)33-24-13-11-21(27)12-14-24/h6-14,18-19,23,31H,15-17H2,1-5H3
InChIKeyWNQNXUYTZIKYCS-UHFFFAOYSA-N
XLogP5.62
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(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-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93218409
(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
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 46025818
(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-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93230219
1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 42843153
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 46031704
1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol
CID 46025468
(2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230706

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (CID 46025821) is 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1CN(CC(O)COC(C)C)C(C)C.
What is the InChIKey of 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is WNQNXUYTZIKYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-18(2)29(15-23(31)17-32-19(3)4)16-25-20(5)28-30(22-9-7-6-8-10-22)26(25)33-24-13-11-21(27)12-14-24/h6-14,18-19,23,31H,15-17H2,1-5H3.
What are the key properties of 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol?
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 472.03 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 46025821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).