1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine

C17H18F2N6 — CID 136535898

IUPAC1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine
SMILESFc1ccc(-n2ccc(CN3CCC(c4ncn[nH]4)CC3)n2)c(F)c1
InChIInChI=1S/C17H18F2N6/c18-13-1-2-16(15(19)9-13)25-8-5-14(23-25)10-24-6-3-12(4-7-24)17-20-11-21-22-17/h1-2,5,8-9,11-12H,3-4,6-7,10H2,(H,20,21,22)
InChIKeyNDJZOMSBTZAQSH-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.65
Rot. Bonds4

About 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine

1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine (PubChem CID 136535898) has the molecular formula C17H18F2N6 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine.

Molecular Properties

Compound Name1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine
PubChem CID136535898
Molecular FormulaC17H18F2N6
Molecular Weight344.37 g/mol
Exact Mass344.16
IUPAC Name1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine
SMILESFc1ccc(-n2ccc(CN3CCC(c4ncn[nH]4)CC3)n2)c(F)c1
InChIInChI=1S/C17H18F2N6/c18-13-1-2-16(15(19)9-13)25-8-5-14(23-25)10-24-6-3-12(4-7-24)17-20-11-21-22-17/h1-2,5,8-9,11-12H,3-4,6-7,10H2,(H,20,21,22)
InChIKeyNDJZOMSBTZAQSH-UHFFFAOYSA-N
XLogP2.65
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine?
The IUPAC name of 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine (CID 136535898) is 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine.
What is the SMILES notation for 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine?
The canonical SMILES for 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine is Fc1ccc(-n2ccc(CN3CCC(c4ncn[nH]4)CC3)n2)c(F)c1.
What is the InChIKey of 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine?
The InChIKey is NDJZOMSBTZAQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6/c18-13-1-2-16(15(19)9-13)25-8-5-14(23-25)10-24-6-3-12(4-7-24)17-20-11-21-22-17/h1-2,5,8-9,11-12H,3-4,6-7,10H2,(H,20,21,22).
What are the key properties of 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine?
1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine has a molecular weight of 344.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine is sourced from PubChem (CID 136535898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).