5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one

C22H20FN3O2 — CID 10045128

IUPAC5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one
SMILESCC(=O)c1c(-c2ccccc2)nn(CC2CC2)c(=O)c1Nc1cccc(F)c1
InChIInChI=1S/C22H20FN3O2/c1-14(27)19-20(16-6-3-2-4-7-16)25-26(13-15-10-11-15)22(28)21(19)24-18-9-5-8-17(23)12-18/h2-9,12,15,24H,10-11,13H2,1H3
InChIKeyDPAWOYZTVRDBPD-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.41
Rot. Bonds6

About 5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one

5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one (PubChem CID 10045128) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one
PubChem CID10045128
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one
SMILESCC(=O)c1c(-c2ccccc2)nn(CC2CC2)c(=O)c1Nc1cccc(F)c1
InChIInChI=1S/C22H20FN3O2/c1-14(27)19-20(16-6-3-2-4-7-16)25-26(13-15-10-11-15)22(28)21(19)24-18-9-5-8-17(23)12-18/h2-9,12,15,24H,10-11,13H2,1H3
InChIKeyDPAWOYZTVRDBPD-UHFFFAOYSA-N
XLogP4.41
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one?
The IUPAC name of 5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one (CID 10045128) is 5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one.
What is the SMILES notation for 5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one?
The canonical SMILES for 5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one is CC(=O)c1c(-c2ccccc2)nn(CC2CC2)c(=O)c1Nc1cccc(F)c1.
What is the InChIKey of 5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one?
The InChIKey is DPAWOYZTVRDBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-14(27)19-20(16-6-3-2-4-7-16)25-26(13-15-10-11-15)22(28)21(19)24-18-9-5-8-17(23)12-18/h2-9,12,15,24H,10-11,13H2,1H3.
What are the key properties of 5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one?
5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one has a molecular weight of 377.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(cyclopropylmethyl)-4-(3-fluoroanilino)-6-phenylpyridazin-3-one is sourced from PubChem (CID 10045128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).