2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

C18H22F3N5O — CID 171993966

IUPAC2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESO=c1ccc(C(F)(F)F)nn1CC1CCN(Cc2n[nH]c3c2CCC3)CC1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)16-4-5-17(27)26(24-16)10-12-6-8-25(9-7-12)11-15-13-2-1-3-14(13)22-23-15/h4-5,12H,1-3,6-11H2,(H,22,23)
InChIKeyUVOLDFQZAHHHKR-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.39
Rot. Bonds4

About 2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 171993966) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID171993966
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESO=c1ccc(C(F)(F)F)nn1CC1CCN(Cc2n[nH]c3c2CCC3)CC1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)16-4-5-17(27)26(24-16)10-12-6-8-25(9-7-12)11-15-13-2-1-3-14(13)22-23-15/h4-5,12H,1-3,6-11H2,(H,22,23)
InChIKeyUVOLDFQZAHHHKR-UHFFFAOYSA-N
XLogP2.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 171993966) is 2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is O=c1ccc(C(F)(F)F)nn1CC1CCN(Cc2n[nH]c3c2CCC3)CC1.
What is the InChIKey of 2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is UVOLDFQZAHHHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c19-18(20,21)16-4-5-17(27)26(24-16)10-12-6-8-25(9-7-12)11-15-13-2-1-3-14(13)22-23-15/h4-5,12H,1-3,6-11H2,(H,22,23).
What are the key properties of 2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 381.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 171993966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).