2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide

C14H15BrF3N5O — CID 4772082

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide
SMILESCC(C(=O)NCc1ccn[nH]1)n1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C14H15BrF3N5O/c1-7(13(24)19-6-9-4-5-20-21-9)23-11(8-2-3-8)10(15)12(22-23)14(16,17)18/h4-5,7-8H,2-3,6H2,1H3,(H,19,24)(H,20,21)
InChIKeyYKCHAKVLWSLZKZ-UHFFFAOYSA-N
MW406.21 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide (PubChem CID 4772082) has the molecular formula C14H15BrF3N5O and a molecular weight of 406.21 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide
PubChem CID4772082
Molecular FormulaC14H15BrF3N5O
Molecular Weight406.21 g/mol
Exact Mass405.04
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide
SMILESCC(C(=O)NCc1ccn[nH]1)n1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C14H15BrF3N5O/c1-7(13(24)19-6-9-4-5-20-21-9)23-11(8-2-3-8)10(15)12(22-23)14(16,17)18/h4-5,7-8H,2-3,6H2,1H3,(H,19,24)(H,20,21)
InChIKeyYKCHAKVLWSLZKZ-UHFFFAOYSA-N
XLogP3.14
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide (CID 4772082) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide is CC(C(=O)NCc1ccn[nH]1)n1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide?
The InChIKey is YKCHAKVLWSLZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N5O/c1-7(13(24)19-6-9-4-5-20-21-9)23-11(8-2-3-8)10(15)12(22-23)14(16,17)18/h4-5,7-8H,2-3,6H2,1H3,(H,19,24)(H,20,21).
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide has a molecular weight of 406.21 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide is sourced from PubChem (CID 4772082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).