bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide

C25H23FN4O — CID 18674209

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
SMILESCCCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1NC(C)=O.c1cc2cc-2c1
InChIInChI=1S/C19H19FN4O.C6H4/c1-3-12-24-19(22-13(2)25)17(14-8-10-21-11-9-14)18(23-24)15-4-6-16(20)7-5-15;1-2-5-4-6(5)3-1/h4-11H,3,12H2,1-2H3,(H,22,25);1-4H
InChIKeyVHIDXJLLDUSRTF-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.79
Rot. Bonds5

About bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide

bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide (PubChem CID 18674209) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
PubChem CID18674209
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
SMILESCCCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1NC(C)=O.c1cc2cc-2c1
InChIInChI=1S/C19H19FN4O.C6H4/c1-3-12-24-19(22-13(2)25)17(14-8-10-21-11-9-14)18(23-24)15-4-6-16(20)7-5-15;1-2-5-4-6(5)3-1/h4-11H,3,12H2,1-2H3,(H,22,25);1-4H
InChIKeyVHIDXJLLDUSRTF-UHFFFAOYSA-N
XLogP5.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide (CID 18674209) is bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide is CCCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1NC(C)=O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide?
The InChIKey is VHIDXJLLDUSRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O.C6H4/c1-3-12-24-19(22-13(2)25)17(14-8-10-21-11-9-14)18(23-24)15-4-6-16(20)7-5-15;1-2-5-4-6(5)3-1/h4-11H,3,12H2,1-2H3,(H,22,25);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide?
bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide has a molecular weight of 414.48 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazol-5-yl]acetamide is sourced from PubChem (CID 18674209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).