5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide

C35H37N5O3 — CID 52946292

IUPAC5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)ccc2C)cc1
InChIInChI=1S/C35H37N5O3/c1-23-13-16-26(21-29(23)33(41)36-20-19-24-14-17-27(43-5)18-15-24)40-32(22-31(39-40)35(2,3)4)38-34(42)37-30-12-8-10-25-9-6-7-11-28(25)30/h6-18,21-22H,19-20H2,1-5H3,(H,36,41)(H2,37,38,42)
InChIKeySSTHOCYSUQBPRR-UHFFFAOYSA-N
MW575.71 g/mol
LogP7.26
Rot. Bonds8

About 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide

5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide (PubChem CID 52946292) has the molecular formula C35H37N5O3 and a molecular weight of 575.71 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide
PubChem CID52946292
Molecular FormulaC35H37N5O3
Molecular Weight575.71 g/mol
Exact Mass575.29
IUPAC Name5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)ccc2C)cc1
InChIInChI=1S/C35H37N5O3/c1-23-13-16-26(21-29(23)33(41)36-20-19-24-14-17-27(43-5)18-15-24)40-32(22-31(39-40)35(2,3)4)38-34(42)37-30-12-8-10-25-9-6-7-11-28(25)30/h6-18,21-22H,19-20H2,1-5H3,(H,36,41)(H2,37,38,42)
InChIKeySSTHOCYSUQBPRR-UHFFFAOYSA-N
XLogP7.26
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide?
The IUPAC name of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide (CID 52946292) is 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide?
The canonical SMILES for 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide is COc1ccc(CCNC(=O)c2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)ccc2C)cc1.
What is the InChIKey of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide?
The InChIKey is SSTHOCYSUQBPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O3/c1-23-13-16-26(21-29(23)33(41)36-20-19-24-14-17-27(43-5)18-15-24)40-32(22-31(39-40)35(2,3)4)38-34(42)37-30-12-8-10-25-9-6-7-11-28(25)30/h6-18,21-22H,19-20H2,1-5H3,(H,36,41)(H2,37,38,42).
What are the key properties of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide?
5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide has a molecular weight of 575.71 g/mol, XLogP of 7.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzamide is sourced from PubChem (CID 52946292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).