N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide

C21H31FN4O — CID 123823527

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide
SMILESC=C(F)C=CC(=C)N(CC(C)C)C(=CC)C(=O)N(C)Cc1cn(C)nc1C
InChIInChI=1S/C21H31FN4O/c1-9-20(26(12-15(2)3)17(5)11-10-16(4)22)21(27)24(7)13-19-14-25(8)23-18(19)6/h9-11,14-15H,4-5,12-13H2,1-3,6-8H3
InChIKeyOGLOMTOILJKYAF-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.10
Rot. Bonds9

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide (PubChem CID 123823527) has the molecular formula C21H31FN4O and a molecular weight of 374.50 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide
PubChem CID123823527
Molecular FormulaC21H31FN4O
Molecular Weight374.50 g/mol
Exact Mass374.25
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide
SMILESC=C(F)C=CC(=C)N(CC(C)C)C(=CC)C(=O)N(C)Cc1cn(C)nc1C
InChIInChI=1S/C21H31FN4O/c1-9-20(26(12-15(2)3)17(5)11-10-16(4)22)21(27)24(7)13-19-14-25(8)23-18(19)6/h9-11,14-15H,4-5,12-13H2,1-3,6-8H3
InChIKeyOGLOMTOILJKYAF-UHFFFAOYSA-N
XLogP4.10
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide (CID 123823527) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide is C=C(F)C=CC(=C)N(CC(C)C)C(=CC)C(=O)N(C)Cc1cn(C)nc1C.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide?
The InChIKey is OGLOMTOILJKYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O/c1-9-20(26(12-15(2)3)17(5)11-10-16(4)22)21(27)24(7)13-19-14-25(8)23-18(19)6/h9-11,14-15H,4-5,12-13H2,1-3,6-8H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide has a molecular weight of 374.50 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 123823527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).