ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate

C28H34N4O3 — CID 77257582

IUPACethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CCCc3ccccc32)c1
InChIInChI=1S/C28H34N4O3/c1-5-35-26(33)17-19-10-8-13-21(16-19)32-25(18-24(31-32)28(2,3)4)30-27(34)29-23-15-9-12-20-11-6-7-14-22(20)23/h6-8,10-11,13-14,16,18,23H,5,9,12,15,17H2,1-4H3,(H2,29,30,34)
InChIKeyJKLMDCGKRBBISD-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.47
Rot. Bonds6

About ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate

ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate (PubChem CID 77257582) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate
PubChem CID77257582
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Nameethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CCCc3ccccc32)c1
InChIInChI=1S/C28H34N4O3/c1-5-35-26(33)17-19-10-8-13-21(16-19)32-25(18-24(31-32)28(2,3)4)30-27(34)29-23-15-9-12-20-11-6-7-14-22(20)23/h6-8,10-11,13-14,16,18,23H,5,9,12,15,17H2,1-4H3,(H2,29,30,34)
InChIKeyJKLMDCGKRBBISD-UHFFFAOYSA-N
XLogP5.47
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate (CID 77257582) is ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate is CCOC(=O)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CCCc3ccccc32)c1.
What is the InChIKey of ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate?
The InChIKey is JKLMDCGKRBBISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-5-35-26(33)17-19-10-8-13-21(16-19)32-25(18-24(31-32)28(2,3)4)30-27(34)29-23-15-9-12-20-11-6-7-14-22(20)23/h6-8,10-11,13-14,16,18,23H,5,9,12,15,17H2,1-4H3,(H2,29,30,34).
What are the key properties of ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate?
ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate has a molecular weight of 474.61 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate is sourced from PubChem (CID 77257582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).