1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole

C28H46N6 — CID 163924693

IUPAC1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole
SMILESCC(C)c1cc[nH]c1.CC(C)c1cnn(C)c1.CC(C)n1cccn1.CC1=C(C(C)C)C=NC1
InChIInChI=1S/C8H13N.C7H12N2.C7H11N.C6H10N2/c1-6(2)8-5-9-4-7(8)3;1-6(2)7-4-8-9(3)5-7;1-6(2)7-3-4-8-5-7;1-6(2)8-5-3-4-7-8/h5-6H,4H2,1-3H3;4-6H,1-3H3;3-6,8H,1-2H3;3-6H,1-2H3
InChIKeyRDKUOKHXGXVUAF-UHFFFAOYSA-N
MW466.72 g/mol
LogP7.19
Rot. Bonds4

About 1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole

1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole (PubChem CID 163924693) has the molecular formula C28H46N6 and a molecular weight of 466.72 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole
PubChem CID163924693
Molecular FormulaC28H46N6
Molecular Weight466.72 g/mol
Exact Mass466.38
IUPAC Name1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole
SMILESCC(C)c1cc[nH]c1.CC(C)c1cnn(C)c1.CC(C)n1cccn1.CC1=C(C(C)C)C=NC1
InChIInChI=1S/C8H13N.C7H12N2.C7H11N.C6H10N2/c1-6(2)8-5-9-4-7(8)3;1-6(2)7-4-8-9(3)5-7;1-6(2)7-3-4-8-5-7;1-6(2)8-5-3-4-7-8/h5-6H,4H2,1-3H3;4-6H,1-3H3;3-6,8H,1-2H3;3-6H,1-2H3
InChIKeyRDKUOKHXGXVUAF-UHFFFAOYSA-N
XLogP7.19
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.72
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole?
The IUPAC name of 1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole (CID 163924693) is 1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole.
What is the SMILES notation for 1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole?
The canonical SMILES for 1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole is CC(C)c1cc[nH]c1.CC(C)c1cnn(C)c1.CC(C)n1cccn1.CC1=C(C(C)C)C=NC1.
What is the InChIKey of 1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole?
The InChIKey is RDKUOKHXGXVUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C7H12N2.C7H11N.C6H10N2/c1-6(2)8-5-9-4-7(8)3;1-6(2)7-4-8-9(3)5-7;1-6(2)7-3-4-8-5-7;1-6(2)8-5-3-4-7-8/h5-6H,4H2,1-3H3;4-6H,1-3H3;3-6,8H,1-2H3;3-6H,1-2H3.
What are the key properties of 1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole?
1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole has a molecular weight of 466.72 g/mol, XLogP of 7.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;1-propan-2-ylpyrazole;3-propan-2-yl-1H-pyrrole is sourced from PubChem (CID 163924693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).