tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate

C21H31N5O3 — CID 55993050

IUPACtert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate
SMILESCc1nn(C)c(C)c1C(=O)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O3/c1-15-18(16(2)25(6)24-15)19(27)23-11-8-12-26(20(28)29-21(3,4)5)14-17-9-7-10-22-13-17/h7,9-10,13H,8,11-12,14H2,1-6H3,(H,23,27)
InChIKeyVWNWAEAQCNSHQV-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.99
Rot. Bonds7

About tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate

tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate (PubChem CID 55993050) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate
PubChem CID55993050
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Nametert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate
SMILESCc1nn(C)c(C)c1C(=O)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O3/c1-15-18(16(2)25(6)24-15)19(27)23-11-8-12-26(20(28)29-21(3,4)5)14-17-9-7-10-22-13-17/h7,9-10,13H,8,11-12,14H2,1-6H3,(H,23,27)
InChIKeyVWNWAEAQCNSHQV-UHFFFAOYSA-N
XLogP2.99
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.99
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-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528038
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-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
1,3,5-trimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 35335541
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-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55884737
tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55912589
tert-butyl N-[3-[(5-chloro-1H-indole-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528039
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate (CID 55993050) is tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate is Cc1nn(C)c(C)c1C(=O)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate?
The InChIKey is VWNWAEAQCNSHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-15-18(16(2)25(6)24-15)19(27)23-11-8-12-26(20(28)29-21(3,4)5)14-17-9-7-10-22-13-17/h7,9-10,13H,8,11-12,14H2,1-6H3,(H,23,27).
What are the key properties of tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate?
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate is sourced from PubChem (CID 55993050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).