4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C19H32BrF3N4O — CID 19268251

IUPAC4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCCCCN(CCCCC)CC(C)NC(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C19H32BrF3N4O/c1-5-7-9-11-27(12-10-8-6-2)13-14(3)24-18(28)16-15(20)17(19(21,22)23)26(4)25-16/h14H,5-13H2,1-4H3,(H,24,28)
InChIKeyPJNPEYDJRVCCAP-UHFFFAOYSA-N
MW469.39 g/mol
LogP5.00
Rot. Bonds12

About 4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268251) has the molecular formula C19H32BrF3N4O and a molecular weight of 469.39 g/mol. Its IUPAC name is 4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268251
Molecular FormulaC19H32BrF3N4O
Molecular Weight469.39 g/mol
Exact Mass468.17
IUPAC Name4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCCCCN(CCCCC)CC(C)NC(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C19H32BrF3N4O/c1-5-7-9-11-27(12-10-8-6-2)13-14(3)24-18(28)16-15(20)17(19(21,22)23)26(4)25-16/h14H,5-13H2,1-4H3,(H,24,28)
InChIKeyPJNPEYDJRVCCAP-UHFFFAOYSA-N
XLogP5.00
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 55.00
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 4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268251) is 4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is CCCCCN(CCCCC)CC(C)NC(=O)c1nn(C)c(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is PJNPEYDJRVCCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BrF3N4O/c1-5-7-9-11-27(12-10-8-6-2)13-14(3)24-18(28)16-15(20)17(19(21,22)23)26(4)25-16/h14H,5-13H2,1-4H3,(H,24,28).
What are the key properties of 4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 469.39 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(dipentylamino)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).