4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide

C16H20N4O — CID 66124345

IUPAC4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NCC2Cc3ccccc32)c1N
InChIInChI=1S/C16H20N4O/c1-3-13-14(17)15(20(2)19-13)16(21)18-9-11-8-10-6-4-5-7-12(10)11/h4-7,11H,3,8-9,17H2,1-2H3,(H,18,21)
InChIKeyXBDXOQJYJJENID-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.63
Rot. Bonds4

About 4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide

4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 66124345) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID66124345
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NCC2Cc3ccccc32)c1N
InChIInChI=1S/C16H20N4O/c1-3-13-14(17)15(20(2)19-13)16(21)18-9-11-8-10-6-4-5-7-12(10)11/h4-7,11H,3,8-9,17H2,1-2H3,(H,18,21)
InChIKeyXBDXOQJYJJENID-UHFFFAOYSA-N
XLogP1.63
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 107861753
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide (CID 66124345) is 4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1nn(C)c(C(=O)NCC2Cc3ccccc32)c1N.
What is the InChIKey of 4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is XBDXOQJYJJENID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-3-13-14(17)15(20(2)19-13)16(21)18-9-11-8-10-6-4-5-7-12(10)11/h4-7,11H,3,8-9,17H2,1-2H3,(H,18,21).
What are the key properties of 4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 66124345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).