2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide

C19H22BrF3N6O2 — CID 19583379

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide
SMILESCn1ncc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C(=O)N1CCCCC1
InChIInChI=1S/C19H22BrF3N6O2/c1-27-16(18(31)28-7-3-2-4-8-28)12(9-24-27)25-13(30)10-29-15(11-5-6-11)14(20)17(26-29)19(21,22)23/h9,11H,2-8,10H2,1H3,(H,25,30)
InChIKeyXGSXPBZDUADXNQ-UHFFFAOYSA-N
MW503.32 g/mol
LogP3.54
Rot. Bonds5

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide (PubChem CID 19583379) has the molecular formula C19H22BrF3N6O2 and a molecular weight of 503.32 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide
PubChem CID19583379
Molecular FormulaC19H22BrF3N6O2
Molecular Weight503.32 g/mol
Exact Mass502.09
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide
SMILESCn1ncc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C(=O)N1CCCCC1
InChIInChI=1S/C19H22BrF3N6O2/c1-27-16(18(31)28-7-3-2-4-8-28)12(9-24-27)25-13(30)10-29-15(11-5-6-11)14(20)17(26-29)19(21,22)23/h9,11H,2-8,10H2,1H3,(H,25,30)
InChIKeyXGSXPBZDUADXNQ-UHFFFAOYSA-N
XLogP3.54
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide (CID 19583379) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide is Cn1ncc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C(=O)N1CCCCC1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide?
The InChIKey is XGSXPBZDUADXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF3N6O2/c1-27-16(18(31)28-7-3-2-4-8-28)12(9-24-27)25-13(30)10-29-15(11-5-6-11)14(20)17(26-29)19(21,22)23/h9,11H,2-8,10H2,1H3,(H,25,30).
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide has a molecular weight of 503.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 19583379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).