1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole

C12H16F4N2 — CID 175828628

IUPAC1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole
SMILESCc1cn(CC2CCC(F)(F)C2)nc1C(C)(F)F
InChIInChI=1S/C12H16F4N2/c1-8-6-18(17-10(8)11(2,13)14)7-9-3-4-12(15,16)5-9/h6,9H,3-5,7H2,1-2H3
InChIKeyMGPWBOVFCQKZOU-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.74
Rot. Bonds3

About 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole

1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole (PubChem CID 175828628) has the molecular formula C12H16F4N2 and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole.

Molecular Properties

Compound Name1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole
PubChem CID175828628
Molecular FormulaC12H16F4N2
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole
SMILESCc1cn(CC2CCC(F)(F)C2)nc1C(C)(F)F
InChIInChI=1S/C12H16F4N2/c1-8-6-18(17-10(8)11(2,13)14)7-9-3-4-12(15,16)5-9/h6,9H,3-5,7H2,1-2H3
InChIKeyMGPWBOVFCQKZOU-UHFFFAOYSA-N
XLogP3.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.74
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-difluoroethyl)-4-methylpyrazole?
The IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole (CID 175828628) is 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole.
What is the SMILES notation for 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole?
The canonical SMILES for 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole is Cc1cn(CC2CCC(F)(F)C2)nc1C(C)(F)F.
What is the InChIKey of 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole?
The InChIKey is MGPWBOVFCQKZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2/c1-8-6-18(17-10(8)11(2,13)14)7-9-3-4-12(15,16)5-9/h6,9H,3-5,7H2,1-2H3.
What are the key properties of 1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole?
1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole has a molecular weight of 264.27 g/mol, XLogP of 3.74, 3 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-difluoroethyl)-4-methylpyrazole is sourced from PubChem (CID 175828628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).