1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

C17H21F3N6O — CID 72880432

IUPAC1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C17H21F3N6O/c18-17(19,20)10-15(27)24-8-4-12(5-9-24)16-23-22-14(26(16)13-2-3-13)11-25-7-1-6-21-25/h1,6-7,12-13H,2-5,8-11H2
InChIKeyRMQRUKOMNQXFBX-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.52
Rot. Bonds5

About 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 72880432) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID72880432
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C17H21F3N6O/c18-17(19,20)10-15(27)24-8-4-12(5-9-24)16-23-22-14(26(16)13-2-3-13)11-25-7-1-6-21-25/h1,6-7,12-13H,2-5,8-11H2
InChIKeyRMQRUKOMNQXFBX-UHFFFAOYSA-N
XLogP2.52
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-Cyclopropyl-3-[[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53619029
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N-(2-pyrazol-1-ylethyl)piperidin-3-amine
CID 56802419
1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N-(2-pyrazol-1-ylethyl)piperidin-3-amine
CID 56803215
4-Pyrazol-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-1-one
CID 72145752
3-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylpropanamide
CID 72855840
4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propionylpiperidine
CID 72871284
4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(tetrahydro-2H-pyran-4-yl)piperidine
CID 72874933
4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
CID 72883001
2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N,N-dimethylacetamide
CID 72896291
4-[4-Cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine
CID 72901693
propyl 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72931829
3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine
CID 72912932

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 72880432) is 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1.
What is the InChIKey of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is RMQRUKOMNQXFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c18-17(19,20)10-15(27)24-8-4-12(5-9-24)16-23-22-14(26(16)13-2-3-13)11-25-7-1-6-21-25/h1,6-7,12-13H,2-5,8-11H2.
What are the key properties of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 382.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 72880432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).