2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide

C14H20ClF3N4O — CID 4768572

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C14H20ClF3N4O/c1-21(2)7-3-6-19-10(23)8-22-12(9-4-5-9)11(15)13(20-22)14(16,17)18/h9H,3-8H2,1-2H3,(H,19,23)
InChIKeyIGQWVEKZWBKBDN-UHFFFAOYSA-N
MW352.79 g/mol
LogP2.50
Rot. Bonds7

About 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 4768572) has the molecular formula C14H20ClF3N4O and a molecular weight of 352.79 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide
PubChem CID4768572
Molecular FormulaC14H20ClF3N4O
Molecular Weight352.79 g/mol
Exact Mass352.13
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C14H20ClF3N4O/c1-21(2)7-3-6-19-10(23)8-22-12(9-4-5-9)11(15)13(20-22)14(16,17)18/h9H,3-8H2,1-2H3,(H,19,23)
InChIKeyIGQWVEKZWBKBDN-UHFFFAOYSA-N
XLogP2.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide (CID 4768572) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide is CN(C)CCCNC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is IGQWVEKZWBKBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N4O/c1-21(2)7-3-6-19-10(23)8-22-12(9-4-5-9)11(15)13(20-22)14(16,17)18/h9H,3-8H2,1-2H3,(H,19,23).
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 352.79 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 4768572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).