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

C16H21F3N6O — CID 19514912

IUPAC[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)c(C)n1
InChIInChI=1S/C16H21F3N6O/c1-3-25-10-12(11(2)22-25)9-23-4-6-24(7-5-23)15(26)13-8-14(21-20-13)16(17,18)19/h8,10H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyAAJJRMXGNYJLHM-UHFFFAOYSA-N
MW370.38 g/mol
LogP1.91
Rot. Bonds4

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

[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 19514912) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is [4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID19514912
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)c(C)n1
InChIInChI=1S/C16H21F3N6O/c1-3-25-10-12(11(2)22-25)9-23-4-6-24(7-5-23)15(26)13-8-14(21-20-13)16(17,18)19/h8,10H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyAAJJRMXGNYJLHM-UHFFFAOYSA-N
XLogP1.91
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 19514912) is [4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is CCn1cc(CN2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)c(C)n1.
What is the InChIKey of [4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is AAJJRMXGNYJLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-3-25-10-12(11(2)22-25)9-23-4-6-24(7-5-23)15(26)13-8-14(21-20-13)16(17,18)19/h8,10H,3-7,9H2,1-2H3,(H,20,21).
What are the key properties of [4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 370.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 19514912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).