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

C15H18ClF3N6O — CID 19279505

IUPAC[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Cl)CC2)cn1
InChIInChI=1S/C15H18ClF3N6O/c1-22-8-10(7-20-22)9-24-3-5-25(6-4-24)14(26)12-11(16)13(15(17,18)19)23(2)21-12/h7-8H,3-6,9H2,1-2H3
InChIKeyFSQACMRKTJBNHV-UHFFFAOYSA-N
MW390.80 g/mol
LogP1.78
Rot. Bonds3

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

[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19279505) has the molecular formula C15H18ClF3N6O and a molecular weight of 390.80 g/mol. Its IUPAC name is [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19279505
Molecular FormulaC15H18ClF3N6O
Molecular Weight390.80 g/mol
Exact Mass390.12
IUPAC Name[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Cl)CC2)cn1
InChIInChI=1S/C15H18ClF3N6O/c1-22-8-10(7-20-22)9-24-3-5-25(6-4-24)14(26)12-11(16)13(15(17,18)19)23(2)21-12/h7-8H,3-6,9H2,1-2H3
InChIKeyFSQACMRKTJBNHV-UHFFFAOYSA-N
XLogP1.78
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19279505) is [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-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-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cn1cc(CN2CCN(C(=O)c3nn(C)c(C(F)(F)F)c3Cl)CC2)cn1.
What is the InChIKey of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is FSQACMRKTJBNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N6O/c1-22-8-10(7-20-22)9-24-3-5-25(6-4-24)14(26)12-11(16)13(15(17,18)19)23(2)21-12/h7-8H,3-6,9H2,1-2H3.
What are the key properties of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 390.80 g/mol, XLogP of 1.78, 3 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-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19279505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).