[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C14H17F3N6O — CID 19514910

IUPAC[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)cn1
InChIInChI=1S/C14H17F3N6O/c1-21-8-10(7-18-21)9-22-2-4-23(5-3-22)13(24)11-6-12(20-19-11)14(15,16)17/h6-8H,2-5,9H2,1H3,(H,19,20)
InChIKeyDDRNVAWCNSQZAD-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.12
Rot. Bonds3

About [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 19514910) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID19514910
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)cn1
InChIInChI=1S/C14H17F3N6O/c1-21-8-10(7-18-21)9-22-2-4-23(5-3-22)13(24)11-6-12(20-19-11)14(15,16)17/h6-8H,2-5,9H2,1H3,(H,19,20)
InChIKeyDDRNVAWCNSQZAD-UHFFFAOYSA-N
XLogP1.12
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 19514910) is [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is Cn1cc(CN2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)cn1.
What is the InChIKey of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is DDRNVAWCNSQZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-21-8-10(7-18-21)9-22-2-4-23(5-3-22)13(24)11-6-12(20-19-11)14(15,16)17/h6-8H,2-5,9H2,1H3,(H,19,20).
What are the key properties of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 342.33 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 19514910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).