N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide

C18H19F6N3O — CID 10201424

IUPACN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H19F6N3O/c1-2-3-4-5-6-16(28)25-12-7-9-13(10-8-12)27-15(18(22,23)24)11-14(26-27)17(19,20)21/h7-11H,2-6H2,1H3,(H,25,28)
InChIKeyJHNFGMKLZAVXKE-UHFFFAOYSA-N
MW407.36 g/mol
LogP5.82
Rot. Bonds7

About N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide (PubChem CID 10201424) has the molecular formula C18H19F6N3O and a molecular weight of 407.36 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide
PubChem CID10201424
Molecular FormulaC18H19F6N3O
Molecular Weight407.36 g/mol
Exact Mass407.14
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H19F6N3O/c1-2-3-4-5-6-16(28)25-12-7-9-13(10-8-12)27-15(18(22,23)24)11-14(26-27)17(19,20)21/h7-11H,2-6H2,1H3,(H,25,28)
InChIKeyJHNFGMKLZAVXKE-UHFFFAOYSA-N
XLogP5.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.36
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide (CID 10201424) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide is CCCCCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide?
The InChIKey is JHNFGMKLZAVXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6N3O/c1-2-3-4-5-6-16(28)25-12-7-9-13(10-8-12)27-15(18(22,23)24)11-14(26-27)17(19,20)21/h7-11H,2-6H2,1H3,(H,25,28).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide?
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide has a molecular weight of 407.36 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]heptanamide is sourced from PubChem (CID 10201424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).