4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane

C18H30F4N4 — CID 177328122

IUPAC4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane
SMILESCC.CC(C)c1ccnn1C(F)F.Cc1nn(C)c(C(C)C)c1C(F)F
InChIInChI=1S/C9H14F2N2.C7H10F2N2.C2H6/c1-5(2)8-7(9(10)11)6(3)12-13(8)4;1-5(2)6-3-4-10-11(6)7(8)9;1-2/h5,9H,1-4H3;3-5,7H,1-2H3;1-2H3
InChIKeyYOLNNAMGOMNRQN-UHFFFAOYSA-N
MW378.46 g/mol
LogP6.22
Rot. Bonds4

About 4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane

4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane (PubChem CID 177328122) has the molecular formula C18H30F4N4 and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane.

Molecular Properties

Compound Name4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane
PubChem CID177328122
Molecular FormulaC18H30F4N4
Molecular Weight378.46 g/mol
Exact Mass378.24
IUPAC Name4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane
SMILESCC.CC(C)c1ccnn1C(F)F.Cc1nn(C)c(C(C)C)c1C(F)F
InChIInChI=1S/C9H14F2N2.C7H10F2N2.C2H6/c1-5(2)8-7(9(10)11)6(3)12-13(8)4;1-5(2)6-3-4-10-11(6)7(8)9;1-2/h5,9H,1-4H3;3-5,7H,1-2H3;1-2H3
InChIKeyYOLNNAMGOMNRQN-UHFFFAOYSA-N
XLogP6.22
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane?
The IUPAC name of 4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane (CID 177328122) is 4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane.
What is the SMILES notation for 4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane?
The canonical SMILES for 4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane is CC.CC(C)c1ccnn1C(F)F.Cc1nn(C)c(C(C)C)c1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane?
The InChIKey is YOLNNAMGOMNRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2.C7H10F2N2.C2H6/c1-5(2)8-7(9(10)11)6(3)12-13(8)4;1-5(2)6-3-4-10-11(6)7(8)9;1-2/h5,9H,1-4H3;3-5,7H,1-2H3;1-2H3.
What are the key properties of 4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane?
4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane has a molecular weight of 378.46 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1,3-dimethyl-5-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;ethane is sourced from PubChem (CID 177328122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).