3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide

C35H35N5O3 — CID 57339868

IUPAC3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide
SMILESCC(=O)c1cc(C(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)ccc1C
InChIInChI=1S/C35H35N5O3/c1-22-13-16-26(19-29(22)23(2)41)33(42)36-21-24-14-17-27(18-15-24)40-32(20-31(39-40)35(3,4)5)38-34(43)37-30-12-8-10-25-9-6-7-11-28(25)30/h6-20H,21H2,1-5H3,(H,36,42)(H2,37,38,43)
InChIKeyNPEHYRSGLHPJJS-UHFFFAOYSA-N
MW573.70 g/mol
LogP7.41
Rot. Bonds7

About 3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide

3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide (PubChem CID 57339868) has the molecular formula C35H35N5O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide
PubChem CID57339868
Molecular FormulaC35H35N5O3
Molecular Weight573.70 g/mol
Exact Mass573.27
IUPAC Name3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide
SMILESCC(=O)c1cc(C(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)ccc1C
InChIInChI=1S/C35H35N5O3/c1-22-13-16-26(19-29(22)23(2)41)33(42)36-21-24-14-17-27(18-15-24)40-32(20-31(39-40)35(3,4)5)38-34(43)37-30-12-8-10-25-9-6-7-11-28(25)30/h6-20H,21H2,1-5H3,(H,36,42)(H2,37,38,43)
InChIKeyNPEHYRSGLHPJJS-UHFFFAOYSA-N
XLogP7.41
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide?
The IUPAC name of 3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide (CID 57339868) is 3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide.
What is the SMILES notation for 3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide?
The canonical SMILES for 3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide is CC(=O)c1cc(C(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)ccc1C.
What is the InChIKey of 3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide?
The InChIKey is NPEHYRSGLHPJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O3/c1-22-13-16-26(19-29(22)23(2)41)33(42)36-21-24-14-17-27(18-15-24)40-32(20-31(39-40)35(3,4)5)38-34(43)37-30-12-8-10-25-9-6-7-11-28(25)30/h6-20H,21H2,1-5H3,(H,36,42)(H2,37,38,43).
What are the key properties of 3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide?
3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide has a molecular weight of 573.70 g/mol, XLogP of 7.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 57339868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).