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Tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate

C32H37N5O3 — CID 126681570

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCCCN(c1ccccc1)c1cccc(NC(=O)c2cc(C)nn2-c2cccc(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C32H37N5O3/c1-6-18-36(26-14-8-7-9-15-26)27-16-11-13-25(21-27)34-30(38)29-19-23(2)35-37(29)28-17-10-12-24(20-28)22-33-31(39)40-32(3,4)5/h7-17,19-21H,6,18,22H2,1-5H3,(H,33,39)(H,34,38)
InChIKeySDGSPDFDZUYKIP-UHFFFAOYSA-N
MW539.68 g/mol
LogP7.01
Rot. Bonds9

About Tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate

Tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 126681570) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID126681570
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Nametert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCCCN(c1ccccc1)c1cccc(NC(=O)c2cc(C)nn2-c2cccc(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C32H37N5O3/c1-6-18-36(26-14-8-7-9-15-26)27-16-11-13-25(21-27)34-30(38)29-19-23(2)35-37(29)28-17-10-12-24(20-28)22-33-31(39)40-32(3,4)5/h7-17,19-21H,6,18,22H2,1-5H3,(H,33,39)(H,34,38)
InChIKeySDGSPDFDZUYKIP-UHFFFAOYSA-N
XLogP7.01
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of Tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate (CID 126681570) is tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for Tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for Tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate is CCCN(c1ccccc1)c1cccc(NC(=O)c2cc(C)nn2-c2cccc(CNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of Tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is SDGSPDFDZUYKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-6-18-36(26-14-8-7-9-15-26)27-16-11-13-25(21-27)34-30(38)29-19-23(2)35-37(29)28-17-10-12-24(20-28)22-33-31(39)40-32(3,4)5/h7-17,19-21H,6,18,22H2,1-5H3,(H,33,39)(H,34,38).
What are the key properties of Tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate?
Tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126681570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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