2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole

C38H87N7 — CID 157291737

IUPAC2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole
SMILESC1=CCNC1.C1=CNCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1
InChIInChI=1S/2C4H7N.C4H5N.2C3H4N2.10C2H6/c3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;10*1-2/h1,3,5H,2,4H2;1-2,5H,3-4H2;1-5H;2*1-3H,(H,4,5);10*1-2H3
InChIKeyBAWQWWHCQYFOFG-UHFFFAOYSA-N
MW642.16 g/mol
LogP12.74
Rot. Bonds

About 2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole

2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole (PubChem CID 157291737) has the molecular formula C38H87N7 and a molecular weight of 642.16 g/mol. Its IUPAC name is 2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole.

Molecular Properties

Compound Name2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole
PubChem CID157291737
Molecular FormulaC38H87N7
Molecular Weight642.16 g/mol
Exact Mass641.70
IUPAC Name2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole
SMILESC1=CCNC1.C1=CNCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1
InChIInChI=1S/2C4H7N.C4H5N.2C3H4N2.10C2H6/c3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;10*1-2/h1,3,5H,2,4H2;1-2,5H,3-4H2;1-5H;2*1-3H,(H,4,5);10*1-2H3
InChIKeyBAWQWWHCQYFOFG-UHFFFAOYSA-N
XLogP12.74
TPSA97.21 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.16
LogP ≤ 512.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-imidazole;4-methyl-1,4-dihydropyridine;5-methyl-1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole;5-(trifluoromethyl)-1H-1,2,4-triazole
CID 158892585
N-(1H-pyrrol-2-yl)-1H-pyrazol-4-amine
CID 68283405
1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;2H-triazole
CID 69966674
1H-imidazole;1H-pyrazole;1H-pyrrole
CID 69966900
N-pyrrol-1-yl-1H-imidazol-2-amine
CID 90799575
1-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)-3H-1,2,4-triazole
CID 141442220
2-methyl-1H-imidazole;5-methyl-1H-imidazole;5-methyl-1H-pyrazole
CID 145102904
2-(2-methyl-1H-imidazol-5-yl)-5H-imidazo[1,2-b]pyrazole
CID 155267683
1H-imidazole;1H-pyrazole;bis(1H-pyrrole);2H-triazole
CID 157065763
1-Propan-2-yl-4,5-dihydroimidazole;3-propan-2-yl-1,2-dihydroimidazole;2-propan-2-yl-3,4-dihydropyrazole;bis(1-propan-2-yl-2,3-dihydropyrrole);1-propan-2-yl-2,5-dihydropyrrole;1-propan-2-ylimidazole;1-propan-2-ylimidazolidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;bis(1-propan-2-ylpyrrolidine)
CID 157085236
2,5-dimethyltetrazole;ethane;methane;bis(1-methylpyrazole);1-methylpyrrole;1-methyltriazole;2-methyl-1H-1,2,4-triazol-2-ium
CID 157190572
Ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;2-methyltriazole
CID 157467477

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole?
The IUPAC name of 2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole (CID 157291737) is 2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole.
What is the SMILES notation for 2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole?
The canonical SMILES for 2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole is C1=CCNC1.C1=CNCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.
What is the InChIKey of 2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole?
The InChIKey is BAWQWWHCQYFOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H7N.C4H5N.2C3H4N2.10C2H6/c3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;10*1-2/h1,3,5H,2,4H2;1-2,5H,3-4H2;1-5H;2*1-3H,(H,4,5);10*1-2H3.
What are the key properties of 2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole?
2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole has a molecular weight of 642.16 g/mol, XLogP of 12.74, 0 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;1H-pyrazole;1H-pyrrole is sourced from PubChem (CID 157291737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).