(2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol

C22H28N2O — CID 174182807

IUPAC(2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol
SMILESC#C/C=C(\C=C(\O)C[C@@H]1C=C(C)CC[C@H]1C(=C)C)c1cnn(CC)c1
InChIInChI=1S/C22H28N2O/c1-6-8-18(20-14-23-24(7-2)15-20)12-21(25)13-19-11-17(5)9-10-22(19)16(3)4/h1,8,11-12,14-15,19,22,25H,3,7,9-10,13H2,2,4-5H3/b18-8+,21-12+/t19-,22-/m0/s1
InChIKeyWPMFBEJMQQPPGK-AEJUNBQXSA-N
MW336.48 g/mol
LogP5.30
Rot. Bonds6

About (2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol

(2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol (PubChem CID 174182807) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol.

Molecular Properties

Compound Name(2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol
PubChem CID174182807
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol
SMILESC#C/C=C(\C=C(\O)C[C@@H]1C=C(C)CC[C@H]1C(=C)C)c1cnn(CC)c1
InChIInChI=1S/C22H28N2O/c1-6-8-18(20-14-23-24(7-2)15-20)12-21(25)13-19-11-17(5)9-10-22(19)16(3)4/h1,8,11-12,14-15,19,22,25H,3,7,9-10,13H2,2,4-5H3/b18-8+,21-12+/t19-,22-/m0/s1
InChIKeyWPMFBEJMQQPPGK-AEJUNBQXSA-N
XLogP5.30
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol?
The IUPAC name of (2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol (CID 174182807) is (2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol.
What is the SMILES notation for (2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol?
The canonical SMILES for (2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol is C#C/C=C(\C=C(\O)C[C@@H]1C=C(C)CC[C@H]1C(=C)C)c1cnn(CC)c1.
What is the InChIKey of (2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol?
The InChIKey is WPMFBEJMQQPPGK-AEJUNBQXSA-N. The full InChI is InChI=1S/C22H28N2O/c1-6-8-18(20-14-23-24(7-2)15-20)12-21(25)13-19-11-17(5)9-10-22(19)16(3)4/h1,8,11-12,14-15,19,22,25H,3,7,9-10,13H2,2,4-5H3/b18-8+,21-12+/t19-,22-/m0/s1.
What are the key properties of (2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol?
(2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol has a molecular weight of 336.48 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol is sourced from PubChem (CID 174182807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).