tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

C24H28ClN5O3 — CID 55912589

IUPACtert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1)Cc1cccnc1
InChIInChI=1S/C24H28ClN5O3/c1-24(2,3)33-23(32)29(16-18-7-5-10-26-14-18)12-6-11-27-22(31)19-15-28-30(17-19)21-9-4-8-20(25)13-21/h4-5,7-10,13-15,17H,6,11-12,16H2,1-3H3,(H,27,31)
InChIKeyUODKZQOEGAWCQC-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.48
Rot. Bonds8

About tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 55912589) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID55912589
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Nametert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1)Cc1cccnc1
InChIInChI=1S/C24H28ClN5O3/c1-24(2,3)33-23(32)29(16-18-7-5-10-26-14-18)12-6-11-27-22(31)19-15-28-30(17-19)21-9-4-8-20(25)13-21/h4-5,7-10,13-15,17H,6,11-12,16H2,1-3H3,(H,27,31)
InChIKeyUODKZQOEGAWCQC-UHFFFAOYSA-N
XLogP4.48
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(5-chloro-1H-indole-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528039
tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528038
tert-butyl N-[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55813939
tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 52660341
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate
CID 55993050
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
tert-butyl N-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55884737
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
1-(3-chlorophenyl)-N-[(3S)-3-hydroxybutyl]pyrazole-4-carboxamide
CID 95980723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (CID 55912589) is tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)N(CCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1)Cc1cccnc1.
What is the InChIKey of tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is UODKZQOEGAWCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-24(2,3)33-23(32)29(16-18-7-5-10-26-14-18)12-6-11-27-22(31)19-15-28-30(17-19)21-9-4-8-20(25)13-21/h4-5,7-10,13-15,17H,6,11-12,16H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 469.97 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 55912589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).