N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide

C29H26ClN5O3 — CID 177223470

IUPACN-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide
SMILESCn1ncc2c(C(Cl)CN(Cc3ccccc3)C(=O)c3n[nH]cc(OCc4ccccc4)c3=O)cccc21
InChIInChI=1S/C29H26ClN5O3/c1-34-25-14-8-13-22(23(25)15-32-34)24(30)18-35(17-20-9-4-2-5-10-20)29(37)27-28(36)26(16-31-33-27)38-19-21-11-6-3-7-12-21/h2-16,24H,17-19H2,1H3,(H,31,36)
InChIKeyKGMPMZIAIJNVRH-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.86
Rot. Bonds9

About N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide

N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide (PubChem CID 177223470) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide
PubChem CID177223470
Molecular FormulaC29H26ClN5O3
Molecular Weight528.01 g/mol
Exact Mass527.17
IUPAC NameN-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide
SMILESCn1ncc2c(C(Cl)CN(Cc3ccccc3)C(=O)c3n[nH]cc(OCc4ccccc4)c3=O)cccc21
InChIInChI=1S/C29H26ClN5O3/c1-34-25-14-8-13-22(23(25)15-32-34)24(30)18-35(17-20-9-4-2-5-10-20)29(37)27-28(36)26(16-31-33-27)38-19-21-11-6-3-7-12-21/h2-16,24H,17-19H2,1H3,(H,31,36)
InChIKeyKGMPMZIAIJNVRH-UHFFFAOYSA-N
XLogP4.86
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-phenylmethoxyindazole
CID 143030970
N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide
CID 145153779
N-benzyl-4-oxo-N-propyl-3H-phthalazine-1-carboxamide
CID 31739910
N-benzyl-N,1-dimethylindazole-3-carboxamide
CID 110851100
1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride
CID 139392321
N-benzyl-N-ethyl-2-methyltriazole-4-carboxamide
CID 110691383
N-benzyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-propan-2-ylacetamide
CID 27559502
methyl 1-methyl-6-(4-phenylmethoxyphenoxy)indazole-5-carboxylate
CID 177176624
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19458380
N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide
CID 42774847
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475
N-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110670033

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide?
The IUPAC name of N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide (CID 177223470) is N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide is Cn1ncc2c(C(Cl)CN(Cc3ccccc3)C(=O)c3n[nH]cc(OCc4ccccc4)c3=O)cccc21.
What is the InChIKey of N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide?
The InChIKey is KGMPMZIAIJNVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-34-25-14-8-13-22(23(25)15-32-34)24(30)18-35(17-20-9-4-2-5-10-20)29(37)27-28(36)26(16-31-33-27)38-19-21-11-6-3-7-12-21/h2-16,24H,17-19H2,1H3,(H,31,36).
What are the key properties of N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide?
N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide has a molecular weight of 528.01 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 177223470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).