tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate

C16H24N4O3 — CID 166399192

IUPACtert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate
SMILESC=C=CCC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(C)n(C)n1
InChIInChI=1S/C16H24N4O3/c1-7-8-9-12(17-15(22)23-16(3,4)5)14(21)18-13-10-11(2)20(6)19-13/h8,10,12H,1,9H2,2-6H3,(H,17,22)(H,18,19,21)
InChIKeyHYHLODLPEXIAMZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.29
Rot. Bonds5

About tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate

tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate (PubChem CID 166399192) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate
PubChem CID166399192
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Nametert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate
SMILESC=C=CCC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(C)n(C)n1
InChIInChI=1S/C16H24N4O3/c1-7-8-9-12(17-15(22)23-16(3,4)5)14(21)18-13-10-11(2)20(6)19-13/h8,10,12H,1,9H2,2-6H3,(H,17,22)(H,18,19,21)
InChIKeyHYHLODLPEXIAMZ-UHFFFAOYSA-N
XLogP2.29
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate (CID 166399192) is tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate is C=C=CCC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(C)n(C)n1.
What is the InChIKey of tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate?
The InChIKey is HYHLODLPEXIAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-7-8-9-12(17-15(22)23-16(3,4)5)14(21)18-13-10-11(2)20(6)19-13/h8,10,12H,1,9H2,2-6H3,(H,17,22)(H,18,19,21).
What are the key properties of tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate?
tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate is sourced from PubChem (CID 166399192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).