5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen

C20H26N2S — CID 142140120

IUPAC5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen
SMILESC=C(C/C(C)=C/C)c1cc(-c2cscc2C2=CCCCC2)[nH]n1.[H][H]
InChIInChI=1S/C20H24N2S.H2/c1-4-14(2)10-15(3)19-11-20(22-21-19)18-13-23-12-17(18)16-8-6-5-7-9-16;/h4,8,11-13H,3,5-7,9-10H2,1-2H3,(H,21,22);1H/b14-4+;
InChIKeyRCUXXCOAQZWQRS-BIZGWHPPSA-N
MW326.51 g/mol
LogP6.71
Rot. Bonds5

About 5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen

5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen (PubChem CID 142140120) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen.

Molecular Properties

Compound Name5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen
PubChem CID142140120
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen
SMILESC=C(C/C(C)=C/C)c1cc(-c2cscc2C2=CCCCC2)[nH]n1.[H][H]
InChIInChI=1S/C20H24N2S.H2/c1-4-14(2)10-15(3)19-11-20(22-21-19)18-13-23-12-17(18)16-8-6-5-7-9-16;/h4,8,11-13H,3,5-7,9-10H2,1-2H3,(H,21,22);1H/b14-4+;
InChIKeyRCUXXCOAQZWQRS-BIZGWHPPSA-N
XLogP6.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen?
The IUPAC name of 5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen (CID 142140120) is 5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen.
What is the SMILES notation for 5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen?
The canonical SMILES for 5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen is C=C(C/C(C)=C/C)c1cc(-c2cscc2C2=CCCCC2)[nH]n1.[H][H].
What is the InChIKey of 5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen?
The InChIKey is RCUXXCOAQZWQRS-BIZGWHPPSA-N. The full InChI is InChI=1S/C20H24N2S.H2/c1-4-14(2)10-15(3)19-11-20(22-21-19)18-13-23-12-17(18)16-8-6-5-7-9-16;/h4,8,11-13H,3,5-7,9-10H2,1-2H3,(H,21,22);1H/b14-4+;.
What are the key properties of 5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen?
5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen has a molecular weight of 326.51 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclohexen-1-yl)thiophen-3-yl]-3-[(4E)-4-methylhexa-1,4-dien-2-yl]-1H-pyrazole;molecular hydrogen is sourced from PubChem (CID 142140120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).