tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate

C23H35N5O3 — CID 71305045

IUPACtert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H35N5O3/c1-16-9-11-17(12-10-16)28-19(15-18(27-28)22(2,3)4)26-20(29)24-13-8-14-25-21(30)31-23(5,6)7/h9-12,15H,8,13-14H2,1-7H3,(H,25,30)(H2,24,26,29)
InChIKeyNTCPUSCJDOSUEX-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate

tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate (PubChem CID 71305045) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate
PubChem CID71305045
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Nametert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H35N5O3/c1-16-9-11-17(12-10-16)28-19(15-18(27-28)22(2,3)4)26-20(29)24-13-8-14-25-21(30)31-23(5,6)7/h9-12,15H,8,13-14H2,1-7H3,(H,25,30)(H2,24,26,29)
InChIKeyNTCPUSCJDOSUEX-UHFFFAOYSA-N
XLogP4.51
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-p-tolylurea
CID 1052080
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea
CID 9929096
1-Benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
CID 11057181
N-(3-tert-Butyl-1-methyl-5-pyrazolyl)-N'-(4-(4-acetaminophenyl)methylphenyl)urea
CID 44286313
N-(3-tert-butyl-1-methyl-5-pyrazolyl)-N'-(4-(4-aminophenyl)methylphenyl)urea
CID 44286314
2-amino-N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)acetamide
CID 49862286
1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea
CID 22618347
1-[3-(2-Methylbutan-2-yl)-1-phenylpyrazol-5-yl]-3-phenylurea
CID 9841250
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(2-phenylethyl)urea
CID 10948445
1-[3-Tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-phenylurea
CID 10980967
1-[3-Tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenylurea
CID 11057182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate (CID 71305045) is tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate?
The InChIKey is NTCPUSCJDOSUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-16-9-11-17(12-10-16)28-19(15-18(27-28)22(2,3)4)26-20(29)24-13-8-14-25-21(30)31-23(5,6)7/h9-12,15H,8,13-14H2,1-7H3,(H,25,30)(H2,24,26,29).
What are the key properties of tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate?
tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate has a molecular weight of 429.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]propyl]carbamate is sourced from PubChem (CID 71305045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).