1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole

C13H18F4N2 — CID 175828684

IUPAC1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole
SMILESCc1cn(CC2CCC(F)(F)C2)nc1C(C)C(F)F
InChIInChI=1S/C13H18F4N2/c1-8-6-19(18-11(8)9(2)12(14)15)7-10-3-4-13(16,17)5-10/h6,9-10,12H,3-5,7H2,1-2H3
InChIKeyISPWNQFGRROKDV-UHFFFAOYSA-N
MW278.29 g/mol
LogP4.00
Rot. Bonds4

About 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole

1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole (PubChem CID 175828684) has the molecular formula C13H18F4N2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole.

Molecular Properties

Compound Name1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole
PubChem CID175828684
Molecular FormulaC13H18F4N2
Molecular Weight278.29 g/mol
Exact Mass278.14
IUPAC Name1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole
SMILESCc1cn(CC2CCC(F)(F)C2)nc1C(C)C(F)F
InChIInChI=1S/C13H18F4N2/c1-8-6-19(18-11(8)9(2)12(14)15)7-10-3-4-13(16,17)5-10/h6,9-10,12H,3-5,7H2,1-2H3
InChIKeyISPWNQFGRROKDV-UHFFFAOYSA-N
XLogP4.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole?
The IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole (CID 175828684) is 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole.
What is the SMILES notation for 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole?
The canonical SMILES for 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole is Cc1cn(CC2CCC(F)(F)C2)nc1C(C)C(F)F.
What is the InChIKey of 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole?
The InChIKey is ISPWNQFGRROKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N2/c1-8-6-19(18-11(8)9(2)12(14)15)7-10-3-4-13(16,17)5-10/h6,9-10,12H,3-5,7H2,1-2H3.
What are the key properties of 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole?
1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole has a molecular weight of 278.29 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole is sourced from PubChem (CID 175828684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).