tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate

C23H29N3O3 — CID 91006489

IUPACtert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate
SMILESCc1cc(Oc2cn(C(C)(C)C(=O)OC(C)(C)C)nc2C2CC2)cc(C)c1C#N
InChIInChI=1S/C23H29N3O3/c1-14-10-17(11-15(2)18(14)12-24)28-19-13-26(25-20(19)16-8-9-16)23(6,7)21(27)29-22(3,4)5/h10-11,13,16H,8-9H2,1-7H3
InChIKeyPSWIXEVCIXZHHD-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.12
Rot. Bonds5

About tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate

tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate (PubChem CID 91006489) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate
PubChem CID91006489
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nametert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate
SMILESCc1cc(Oc2cn(C(C)(C)C(=O)OC(C)(C)C)nc2C2CC2)cc(C)c1C#N
InChIInChI=1S/C23H29N3O3/c1-14-10-17(11-15(2)18(14)12-24)28-19-13-26(25-20(19)16-8-9-16)23(6,7)21(27)29-22(3,4)5/h10-11,13,16H,8-9H2,1-7H3
InChIKeyPSWIXEVCIXZHHD-UHFFFAOYSA-N
XLogP5.12
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-(hydroxymethyl)pyrazol-1-yl]propanamide
CID 90971058
ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate
CID 69174067
4-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile;4-methylbenzenesulfonic acid
CID 159461055
2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]-N-methylacetamide
CID 68913768
ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
CID 71020571
4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
CID 69218301
6-chloro-2-cyclopropyl-4-methylpyridine-3-carbonitrile
CID 163870027
4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile
CID 59709122
4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile
CID 89224661
tert-butyl 2-[3-(cyclopropylsulfanylamino)pyrazol-1-yl]-2-methylpropanoate
CID 163271558
4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylbenzonitrile
CID 134847052
2-[4-(4-cyano-3,5-dimethylphenoxy)-3,5-dimethylpyrazol-1-yl]-N-methylacetamide
CID 68910922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate (CID 91006489) is tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate is Cc1cc(Oc2cn(C(C)(C)C(=O)OC(C)(C)C)nc2C2CC2)cc(C)c1C#N.
What is the InChIKey of tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate?
The InChIKey is PSWIXEVCIXZHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14-10-17(11-15(2)18(14)12-24)28-19-13-26(25-20(19)16-8-9-16)23(6,7)21(27)29-22(3,4)5/h10-11,13,16H,8-9H2,1-7H3.
What are the key properties of tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate?
tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate has a molecular weight of 395.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 91006489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).