3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide

C14H18BrF3N4O2 — CID 4768094

IUPAC3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)NN1CCOCC1
InChIInChI=1S/C14H18BrF3N4O2/c15-11-12(9-1-2-9)22(20-13(11)14(16,17)18)4-3-10(23)19-21-5-7-24-8-6-21/h9H,1-8H2,(H,19,23)
InChIKeyRVJHUGVJJOMOEV-UHFFFAOYSA-N
MW411.22 g/mol
LogP2.30
Rot. Bonds5

About 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide (PubChem CID 4768094) has the molecular formula C14H18BrF3N4O2 and a molecular weight of 411.22 g/mol. Its IUPAC name is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide
PubChem CID4768094
Molecular FormulaC14H18BrF3N4O2
Molecular Weight411.22 g/mol
Exact Mass410.06
IUPAC Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)NN1CCOCC1
InChIInChI=1S/C14H18BrF3N4O2/c15-11-12(9-1-2-9)22(20-13(11)14(16,17)18)4-3-10(23)19-21-5-7-24-8-6-21/h9H,1-8H2,(H,19,23)
InChIKeyRVJHUGVJJOMOEV-UHFFFAOYSA-N
XLogP2.30
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide?
The IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide (CID 4768094) is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide.
What is the SMILES notation for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide?
The canonical SMILES for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide is O=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)NN1CCOCC1.
What is the InChIKey of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide?
The InChIKey is RVJHUGVJJOMOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N4O2/c15-11-12(9-1-2-9)22(20-13(11)14(16,17)18)4-3-10(23)19-21-5-7-24-8-6-21/h9H,1-8H2,(H,19,23).
What are the key properties of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide?
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide has a molecular weight of 411.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-morpholin-4-ylpropanamide is sourced from PubChem (CID 4768094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).