ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid

C18H22N4O2 — CID 177033833

IUPACethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid
SMILESC=C(C)/C=C\C(=C/C)c1cnc(-n2cc(C(=O)O)cn2)nc1.CC
InChIInChI=1S/C16H16N4O2.C2H6/c1-4-12(6-5-11(2)3)13-7-17-16(18-8-13)20-10-14(9-19-20)15(21)22;1-2/h4-10H,2H2,1,3H3,(H,21,22);1-2H3/b6-5-,12-4+;
InChIKeyQCFJQBZZRBVGIP-ONNIPDOESA-N
MW326.40 g/mol
LogP3.92
Rot. Bonds5

About ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid

ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 177033833) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Nameethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid
PubChem CID177033833
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nameethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid
SMILESC=C(C)/C=C\C(=C/C)c1cnc(-n2cc(C(=O)O)cn2)nc1.CC
InChIInChI=1S/C16H16N4O2.C2H6/c1-4-12(6-5-11(2)3)13-7-17-16(18-8-13)20-10-14(9-19-20)15(21)22;1-2/h4-10H,2H2,1,3H3,(H,21,22);1-2H3/b6-5-,12-4+;
InChIKeyQCFJQBZZRBVGIP-ONNIPDOESA-N
XLogP3.92
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid (CID 177033833) is ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid is C=C(C)/C=C\C(=C/C)c1cnc(-n2cc(C(=O)O)cn2)nc1.CC.
What is the InChIKey of ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is QCFJQBZZRBVGIP-ONNIPDOESA-N. The full InChI is InChI=1S/C16H16N4O2.C2H6/c1-4-12(6-5-11(2)3)13-7-17-16(18-8-13)20-10-14(9-19-20)15(21)22;1-2/h4-10H,2H2,1,3H3,(H,21,22);1-2H3/b6-5-,12-4+;.
What are the key properties of ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid?
ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 177033833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).