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

C17H22ClF3N6O — CID 19279507

IUPAC[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Cl)CC2)c(C)n1
InChIInChI=1S/C17H22ClF3N6O/c1-4-27-10-12(11(2)22-27)9-25-5-7-26(8-6-25)16(28)14-13(18)15(17(19,20)21)24(3)23-14/h10H,4-9H2,1-3H3
InChIKeyXFCQEEFBQAKTNF-UHFFFAOYSA-N
MW418.85 g/mol
LogP2.58
Rot. Bonds4

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

[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19279507) has the molecular formula C17H22ClF3N6O and a molecular weight of 418.85 g/mol. Its IUPAC name is [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19279507
Molecular FormulaC17H22ClF3N6O
Molecular Weight418.85 g/mol
Exact Mass418.15
IUPAC Name[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Cl)CC2)c(C)n1
InChIInChI=1S/C17H22ClF3N6O/c1-4-27-10-12(11(2)22-27)9-25-5-7-26(8-6-25)16(28)14-13(18)15(17(19,20)21)24(3)23-14/h10H,4-9H2,1-3H3
InChIKeyXFCQEEFBQAKTNF-UHFFFAOYSA-N
XLogP2.58
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19279507) is [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is CCn1cc(CN2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Cl)CC2)c(C)n1.
What is the InChIKey of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is XFCQEEFBQAKTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N6O/c1-4-27-10-12(11(2)22-27)9-25-5-7-26(8-6-25)16(28)14-13(18)15(17(19,20)21)24(3)23-14/h10H,4-9H2,1-3H3.
What are the key properties of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 418.85 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19279507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).