3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide

C16H19BrF3N5O — CID 4770172

IUPAC3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
SMILESO=C(CCn1cc(Br)cn1)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C16H19BrF3N5O/c17-12-9-22-24(10-12)7-4-15(26)21-5-1-6-25-13(11-2-3-11)8-14(23-25)16(18,19)20/h8-11H,1-7H2,(H,21,26)
InChIKeyDKPPYVWMTDXUSC-UHFFFAOYSA-N
MW434.26 g/mol
LogP3.33
Rot. Bonds8

About 3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide

3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide (PubChem CID 4770172) has the molecular formula C16H19BrF3N5O and a molecular weight of 434.26 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
PubChem CID4770172
Molecular FormulaC16H19BrF3N5O
Molecular Weight434.26 g/mol
Exact Mass433.07
IUPAC Name3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
SMILESO=C(CCn1cc(Br)cn1)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C16H19BrF3N5O/c17-12-9-22-24(10-12)7-4-15(26)21-5-1-6-25-13(11-2-3-11)8-14(23-25)16(18,19)20/h8-11H,1-7H2,(H,21,26)
InChIKeyDKPPYVWMTDXUSC-UHFFFAOYSA-N
XLogP3.33
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide (CID 4770172) is 3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide is O=C(CCn1cc(Br)cn1)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The InChIKey is DKPPYVWMTDXUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3N5O/c17-12-9-22-24(10-12)7-4-15(26)21-5-1-6-25-13(11-2-3-11)8-14(23-25)16(18,19)20/h8-11H,1-7H2,(H,21,26).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide has a molecular weight of 434.26 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide is sourced from PubChem (CID 4770172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).