N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide

C25H20ClN5O4 — CID 5467759

IUPACN-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(NC(=O)/C(=C/c1c(O)ccc2ccccc12)NC(=O)c1ccccc1)c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C25H20ClN5O4/c1-31(20-14-27-29-25(35)22(20)26)30-24(34)19(28-23(33)16-8-3-2-4-9-16)13-18-17-10-6-5-7-15(17)11-12-21(18)32/h2-14,32H,1H3,(H,28,33)(H,29,35)(H,30,34)/b19-13-
InChIKeyHGIHULDGPSXPEJ-UYRXBGFRSA-N
MW489.92 g/mol
LogP3.22
Rot. Bonds6

About N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5467759) has the molecular formula C25H20ClN5O4 and a molecular weight of 489.92 g/mol. Its IUPAC name is N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5467759
Molecular FormulaC25H20ClN5O4
Molecular Weight489.92 g/mol
Exact Mass489.12
IUPAC NameN-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(NC(=O)/C(=C/c1c(O)ccc2ccccc12)NC(=O)c1ccccc1)c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C25H20ClN5O4/c1-31(20-14-27-29-25(35)22(20)26)30-24(34)19(28-23(33)16-8-3-2-4-9-16)13-18-17-10-6-5-7-15(17)11-12-21(18)32/h2-14,32H,1H3,(H,28,33)(H,29,35)(H,30,34)/b19-13-
InChIKeyHGIHULDGPSXPEJ-UYRXBGFRSA-N
XLogP3.22
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-benzamido-3-(2-hydroxynaphthalen-1-yl)prop-2-enoate
CID 10315660
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3096619
N-[(E)-1-anthracen-9-yl-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 20831549
4-(dimethylamino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135465938
4-(dimethylamino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 136737019
N-[(E)-1-anthracen-9-yl-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6184528
2-chloro-N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137195360
N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 3093528
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 20834582
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
N-[1-(2-hydroxyphenyl)-3-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4914109
2-benzamido-3-naphthalen-1-ylprop-2-enoic acid
CID 1099149

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 5467759) is N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide is CN(NC(=O)/C(=C/c1c(O)ccc2ccccc12)NC(=O)c1ccccc1)c1cn[nH]c(=O)c1Cl.
What is the InChIKey of N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HGIHULDGPSXPEJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H20ClN5O4/c1-31(20-14-27-29-25(35)22(20)26)30-24(34)19(28-23(33)16-8-3-2-4-9-16)13-18-17-10-6-5-7-15(17)11-12-21(18)32/h2-14,32H,1H3,(H,28,33)(H,29,35)(H,30,34)/b19-13-.
What are the key properties of N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 489.92 g/mol, XLogP of 3.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methylhydrazinyl]-1-(2-hydroxynaphthalen-1-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5467759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).