4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide

C16H18BrF3N6O2 — CID 4771438

IUPAC4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C(N)=O
InChIInChI=1S/C16H18BrF3N6O2/c1-2-25-13(15(21)28)9(7-22-25)23-10(27)5-6-26-12(8-3-4-8)11(17)14(24-26)16(18,19)20/h7-8H,2-6H2,1H3,(H2,21,28)(H,23,27)
InChIKeyUSCKLSUJOONGJE-UHFFFAOYSA-N
MW463.26 g/mol
LogP2.89
Rot. Bonds7

About 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide

4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide (PubChem CID 4771438) has the molecular formula C16H18BrF3N6O2 and a molecular weight of 463.26 g/mol. Its IUPAC name is 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide
PubChem CID4771438
Molecular FormulaC16H18BrF3N6O2
Molecular Weight463.26 g/mol
Exact Mass462.06
IUPAC Name4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C(N)=O
InChIInChI=1S/C16H18BrF3N6O2/c1-2-25-13(15(21)28)9(7-22-25)23-10(27)5-6-26-12(8-3-4-8)11(17)14(24-26)16(18,19)20/h7-8H,2-6H2,1H3,(H2,21,28)(H,23,27)
InChIKeyUSCKLSUJOONGJE-UHFFFAOYSA-N
XLogP2.89
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.26
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide
CID 4770778
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]-N-[1-methyl-5-(piperidin-1-ylcarbonyl)-1H-pyrazol-4-yl]acetamide
CID 19584805
N-[5-(aminocarbonyl)-1-methyl-1H-pyrazol-4-yl]-4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768107
4-({[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-1-methyl-1H-pyrazole-5-carboxamide
CID 4768284
4-[[2-[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-methylpyrazole-5-carboxamide
CID 4768570
4-({3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}amino)-1-methyl-1H-pyrazole-5-carboxamide
CID 4768709
4-({2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}amino)-1-methyl-1H-pyrazole-5-carboxamide
CID 4769587
4-({2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}amino)-1-methyl-1H-pyrazole-5-carboxamide
CID 4770013
4-[2-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide
CID 4770133
N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1-methyl-1H-pyrazole-3-carboxamide
CID 4770278
4-({2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}amino)-1-ethyl-1H-pyrazole-3-carboxamide
CID 4770919
4-({[4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)-1-ethyl-1H-pyrazole-3-carboxamide
CID 4772969

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide (CID 4771438) is 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C(N)=O.
What is the InChIKey of 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide?
The InChIKey is USCKLSUJOONGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3N6O2/c1-2-25-13(15(21)28)9(7-22-25)23-10(27)5-6-26-12(8-3-4-8)11(17)14(24-26)16(18,19)20/h7-8H,2-6H2,1H3,(H2,21,28)(H,23,27).
What are the key properties of 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide?
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide has a molecular weight of 463.26 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 4771438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).