tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate

C21H26N4O4 — CID 15453929

IUPACtert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC(=O)c2n[nH]c3c2C(=O)CCC3)cc1
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(28)22-12-11-13-7-9-14(10-8-13)23-19(27)18-17-15(24-25-18)5-4-6-16(17)26/h7-10H,4-6,11-12H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)
InChIKeyPDELKOHKXQFAHC-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate (PubChem CID 15453929) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate
PubChem CID15453929
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC(=O)c2n[nH]c3c2C(=O)CCC3)cc1
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(28)22-12-11-13-7-9-14(10-8-13)23-19(27)18-17-15(24-25-18)5-4-6-16(17)26/h7-10H,4-6,11-12H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)
InChIKeyPDELKOHKXQFAHC-UHFFFAOYSA-N
XLogP3.25
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate (CID 15453929) is tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(NC(=O)c2n[nH]c3c2C(=O)CCC3)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate?
The InChIKey is PDELKOHKXQFAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2,3)29-20(28)22-12-11-13-7-9-14(10-8-13)23-19(27)18-17-15(24-25-18)5-4-6-16(17)26/h7-10H,4-6,11-12H2,1-3H3,(H,22,28)(H,23,27)(H,24,25).
What are the key properties of tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(4-oxo-1,5,6,7-tetrahydroindazole-3-carbonyl)amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 15453929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).