(Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone

C27H35BrN4OS — CID 145499804

IUPAC(Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone
SMILESC=C(/C=C(/NCc1cccnc1)n1ncc(Br)c1C)C(CC)CCCC.CC(=O)c1ccsc1
InChIInChI=1S/C21H29BrN4.C6H6OS/c1-5-7-10-19(6-2)16(3)12-21(26-17(4)20(22)15-25-26)24-14-18-9-8-11-23-13-18;1-5(7)6-2-3-8-4-6/h8-9,11-13,15,19,24H,3,5-7,10,14H2,1-2,4H3;2-4H,1H3/b21-12-;
InChIKeyKBHOWEIGAORLEF-SDKPGJOKSA-N
MW543.58 g/mol
LogP7.66
Rot. Bonds11

About (Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone

(Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone (PubChem CID 145499804) has the molecular formula C27H35BrN4OS and a molecular weight of 543.58 g/mol. Its IUPAC name is (Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone.

Molecular Properties

Compound Name(Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone
PubChem CID145499804
Molecular FormulaC27H35BrN4OS
Molecular Weight543.58 g/mol
Exact Mass542.17
IUPAC Name(Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone
SMILESC=C(/C=C(/NCc1cccnc1)n1ncc(Br)c1C)C(CC)CCCC.CC(=O)c1ccsc1
InChIInChI=1S/C21H29BrN4.C6H6OS/c1-5-7-10-19(6-2)16(3)12-21(26-17(4)20(22)15-25-26)24-14-18-9-8-11-23-13-18;1-5(7)6-2-3-8-4-6/h8-9,11-13,15,19,24H,3,5-7,10,14H2,1-2,4H3;2-4H,1H3/b21-12-;
InChIKeyKBHOWEIGAORLEF-SDKPGJOKSA-N
XLogP7.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone?
The IUPAC name of (Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone (CID 145499804) is (Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone.
What is the SMILES notation for (Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone?
The canonical SMILES for (Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone is C=C(/C=C(/NCc1cccnc1)n1ncc(Br)c1C)C(CC)CCCC.CC(=O)c1ccsc1.
What is the InChIKey of (Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone?
The InChIKey is KBHOWEIGAORLEF-SDKPGJOKSA-N. The full InChI is InChI=1S/C21H29BrN4.C6H6OS/c1-5-7-10-19(6-2)16(3)12-21(26-17(4)20(22)15-25-26)24-14-18-9-8-11-23-13-18;1-5(7)6-2-3-8-4-6/h8-9,11-13,15,19,24H,3,5-7,10,14H2,1-2,4H3;2-4H,1H3/b21-12-;.
What are the key properties of (Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone?
(Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone has a molecular weight of 543.58 g/mol, XLogP of 7.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone is sourced from PubChem (CID 145499804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).