5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one

C19H22ClFN6O — CID 174101163

IUPAC5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one
SMILES[H]/N=C(\C=CN)CNc1cnn(C2CCN(c3ccccc3F)CC2)c(=O)c1Cl
InChIInChI=1S/C19H22ClFN6O/c20-18-16(24-11-13(23)5-8-22)12-25-27(19(18)28)14-6-9-26(10-7-14)17-4-2-1-3-15(17)21/h1-5,8,12,14,23-24H,6-7,9-11,22H2/b8-5?,23-13+
InChIKeyAIPFAAZPANEZSI-YYZUGTSRSA-N
MW404.88 g/mol
LogP2.78
Rot. Bonds6

About 5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one

5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one (PubChem CID 174101163) has the molecular formula C19H22ClFN6O and a molecular weight of 404.88 g/mol. Its IUPAC name is 5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one
PubChem CID174101163
Molecular FormulaC19H22ClFN6O
Molecular Weight404.88 g/mol
Exact Mass404.15
IUPAC Name5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one
SMILES[H]/N=C(\C=CN)CNc1cnn(C2CCN(c3ccccc3F)CC2)c(=O)c1Cl
InChIInChI=1S/C19H22ClFN6O/c20-18-16(24-11-13(23)5-8-22)12-25-27(19(18)28)14-6-9-26(10-7-14)17-4-2-1-3-15(17)21/h1-5,8,12,14,23-24H,6-7,9-11,22H2/b8-5?,23-13+
InChIKeyAIPFAAZPANEZSI-YYZUGTSRSA-N
XLogP2.78
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one?
The IUPAC name of 5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one (CID 174101163) is 5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one.
What is the SMILES notation for 5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one?
The canonical SMILES for 5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one is [H]/N=C(\C=CN)CNc1cnn(C2CCN(c3ccccc3F)CC2)c(=O)c1Cl.
What is the InChIKey of 5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one?
The InChIKey is AIPFAAZPANEZSI-YYZUGTSRSA-N. The full InChI is InChI=1S/C19H22ClFN6O/c20-18-16(24-11-13(23)5-8-22)12-25-27(19(18)28)14-6-9-26(10-7-14)17-4-2-1-3-15(17)21/h1-5,8,12,14,23-24H,6-7,9-11,22H2/b8-5?,23-13+.
What are the key properties of 5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one?
5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one has a molecular weight of 404.88 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-2-iminobut-3-enyl)amino]-4-chloro-2-[1-(2-fluorophenyl)piperidin-4-yl]pyridazin-3-one is sourced from PubChem (CID 174101163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).