butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane

C27H46F2N2 — CID 176921683

IUPACbutane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane
SMILESCCCC.CCCCC(C)CC.Cc1cc(C(C)C)n(-c2ccc(CC(F)F)cc2)n1
InChIInChI=1S/C15H18F2N2.C8H18.C4H10/c1-10(2)14-8-11(3)18-19(14)13-6-4-12(5-7-13)9-15(16)17;1-4-6-7-8(3)5-2;1-3-4-2/h4-8,10,15H,9H2,1-3H3;8H,4-7H2,1-3H3;3-4H2,1-2H3
InChIKeyIQRVVHDTAGWOGS-UHFFFAOYSA-N
MW436.68 g/mol
LogP9.14
Rot. Bonds9

About butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane

butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane (PubChem CID 176921683) has the molecular formula C27H46F2N2 and a molecular weight of 436.68 g/mol. Its IUPAC name is butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane.

Molecular Properties

Compound Namebutane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane
PubChem CID176921683
Molecular FormulaC27H46F2N2
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Namebutane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane
SMILESCCCC.CCCCC(C)CC.Cc1cc(C(C)C)n(-c2ccc(CC(F)F)cc2)n1
InChIInChI=1S/C15H18F2N2.C8H18.C4H10/c1-10(2)14-8-11(3)18-19(14)13-6-4-12(5-7-13)9-15(16)17;1-4-6-7-8(3)5-2;1-3-4-2/h4-8,10,15H,9H2,1-3H3;8H,4-7H2,1-3H3;3-4H2,1-2H3
InChIKeyIQRVVHDTAGWOGS-UHFFFAOYSA-N
XLogP9.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane?
The IUPAC name of butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane (CID 176921683) is butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane.
What is the SMILES notation for butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane?
The canonical SMILES for butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane is CCCC.CCCCC(C)CC.Cc1cc(C(C)C)n(-c2ccc(CC(F)F)cc2)n1.
What is the InChIKey of butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane?
The InChIKey is IQRVVHDTAGWOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2.C8H18.C4H10/c1-10(2)14-8-11(3)18-19(14)13-6-4-12(5-7-13)9-15(16)17;1-4-6-7-8(3)5-2;1-3-4-2/h4-8,10,15H,9H2,1-3H3;8H,4-7H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane?
butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane has a molecular weight of 436.68 g/mol, XLogP of 9.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[4-(2,2-difluoroethyl)phenyl]-3-methyl-5-propan-2-ylpyrazole;3-methylheptane is sourced from PubChem (CID 176921683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).