2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine

C17H23F3N6 — CID 15788035

IUPAC2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
SMILESCc1cc(C(F)(F)F)n(CCCCN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C17H23F3N6/c1-14-13-15(17(18,19)20)26(23-14)8-3-2-7-24-9-11-25(12-10-24)16-21-5-4-6-22-16/h4-6,13H,2-3,7-12H2,1H3
InChIKeyBYTHCFMVKXRCBZ-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.60
Rot. Bonds6

About 2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine

2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine (PubChem CID 15788035) has the molecular formula C17H23F3N6 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
PubChem CID15788035
Molecular FormulaC17H23F3N6
Molecular Weight368.41 g/mol
Exact Mass368.19
IUPAC Name2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
SMILESCc1cc(C(F)(F)F)n(CCCCN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C17H23F3N6/c1-14-13-15(17(18,19)20)26(23-14)8-3-2-7-24-9-11-25(12-10-24)16-21-5-4-6-22-16/h4-6,13H,2-3,7-12H2,1H3
InChIKeyBYTHCFMVKXRCBZ-UHFFFAOYSA-N
XLogP2.60
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 19521841
2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
CID 14726857
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one
CID 56989430
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
2,2-dimethyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanenitrile
CID 65257940
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7-(trifluoromethyl)-4H-1,2,4-benzothiadiazin-3-one
CID 57300670
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine
CID 60853273
2,3-dimethyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]pyrazine
CID 139654545
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]methanesulfonamide
CID 13318066

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine (CID 15788035) is 2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine is Cc1cc(C(F)(F)F)n(CCCCN2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
The InChIKey is BYTHCFMVKXRCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6/c1-14-13-15(17(18,19)20)26(23-14)8-3-2-7-24-9-11-25(12-10-24)16-21-5-4-6-22-16/h4-6,13H,2-3,7-12H2,1H3.
What are the key properties of 2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine has a molecular weight of 368.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 15788035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).