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

C32H37N5O3 — CID 126681570

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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Related Compounds

tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681583
tert-butyl N-[[3-[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665554
2-[3-(aminomethyl)phenyl]-N-(3-benzoylphenyl)-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-phenylmethanone;tert-butyl N-[[3-[5-[(3-benzoylphenyl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride
CID 162166304
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681625
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride
CID 160936612
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681630
tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681686
cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylphenyl)methyl]carbamic acid
CID 126665686
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
1-bromo-2-fluoro-3-nitrobenzene;ditert-butyl-(2-phenylphenyl)phosphane;2-fluoro-3-nitro-N-phenyl-N-propylaniline;bis(2-fluoro-3-N-phenyl-3-N-propylbenzene-1,3-diamine);5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;N-propylaniline
CID 162122163
tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665717

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).