5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene

C21H34N4 — CID 167447659

IUPAC5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene
SMILESC=CC.CC.CCC(C)c1ccc2c(cnn2C)c1.Cc1ccn[nH]1
InChIInChI=1S/C12H16N2.C4H6N2.C3H6.C2H6/c1-4-9(2)10-5-6-12-11(7-10)8-13-14(12)3;1-4-2-3-5-6-4;1-3-2;1-2/h5-9H,4H2,1-3H3;2-3H,1H3,(H,5,6);3H,1H2,2H3;1-2H3
InChIKeyKBHSQFCNWKYPIO-UHFFFAOYSA-N
MW342.53 g/mol
LogP6.02
Rot. Bonds2

About 5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene

5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene (PubChem CID 167447659) has the molecular formula C21H34N4 and a molecular weight of 342.53 g/mol. Its IUPAC name is 5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene.

Molecular Properties

Compound Name5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene
PubChem CID167447659
Molecular FormulaC21H34N4
Molecular Weight342.53 g/mol
Exact Mass342.28
IUPAC Name5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene
SMILESC=CC.CC.CCC(C)c1ccc2c(cnn2C)c1.Cc1ccn[nH]1
InChIInChI=1S/C12H16N2.C4H6N2.C3H6.C2H6/c1-4-9(2)10-5-6-12-11(7-10)8-13-14(12)3;1-4-2-3-5-6-4;1-3-2;1-2/h5-9H,4H2,1-3H3;2-3H,1H3,(H,5,6);3H,1H2,2H3;1-2H3
InChIKeyKBHSQFCNWKYPIO-UHFFFAOYSA-N
XLogP6.02
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene?
The IUPAC name of 5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene (CID 167447659) is 5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene.
What is the SMILES notation for 5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene?
The canonical SMILES for 5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene is C=CC.CC.CCC(C)c1ccc2c(cnn2C)c1.Cc1ccn[nH]1.
What is the InChIKey of 5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene?
The InChIKey is KBHSQFCNWKYPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C4H6N2.C3H6.C2H6/c1-4-9(2)10-5-6-12-11(7-10)8-13-14(12)3;1-4-2-3-5-6-4;1-3-2;1-2/h5-9H,4H2,1-3H3;2-3H,1H3,(H,5,6);3H,1H2,2H3;1-2H3.
What are the key properties of 5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene?
5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene has a molecular weight of 342.53 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1-methylindazole;ethane;5-methyl-1H-pyrazole;prop-1-ene is sourced from PubChem (CID 167447659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).