(2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone

C29H26ClN5O5 — CID 140960054

IUPAC(2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone
SMILESCOc1ccc(Cn2nc(Nc3cc(C4=CCOCC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C29H26ClN5O5/c1-18-27(35(37)38)29(33-34(18)17-19-7-9-21(39-2)10-8-19)32-26-15-25(20-11-13-40-14-12-20)31-16-23(26)28(36)22-5-3-4-6-24(22)30/h3-11,15-16H,12-14,17H2,1-2H3,(H,31,32,33)
InChIKeyVMDITBLIRCGZFJ-UHFFFAOYSA-N
MW560.01 g/mol
LogP5.98
Rot. Bonds9

About (2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone

(2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone (PubChem CID 140960054) has the molecular formula C29H26ClN5O5 and a molecular weight of 560.01 g/mol. Its IUPAC name is (2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone
PubChem CID140960054
Molecular FormulaC29H26ClN5O5
Molecular Weight560.01 g/mol
Exact Mass559.16
IUPAC Name(2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone
SMILESCOc1ccc(Cn2nc(Nc3cc(C4=CCOCC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C29H26ClN5O5/c1-18-27(35(37)38)29(33-34(18)17-19-7-9-21(39-2)10-8-19)32-26-15-25(20-11-13-40-14-12-20)31-16-23(26)28(36)22-5-3-4-6-24(22)30/h3-11,15-16H,12-14,17H2,1-2H3,(H,31,32,33)
InChIKeyVMDITBLIRCGZFJ-UHFFFAOYSA-N
XLogP5.98
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.01
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319
N-(2,5-dimethoxyphenyl)-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4865713
1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
CID 23242063
(2-chlorophenyl)-[5-methoxy-2-(methylamino)phenyl]methanone
CID 134907446
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide
CID 60540540
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294925
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-naphthalen-2-yloxyacetamide
CID 19411746
4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494596
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19411916
2-chloro-N-(4-methoxy-2-nitrophenyl)benzamide
CID 3101364
methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23495044
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone (CID 140960054) is (2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone is COc1ccc(Cn2nc(Nc3cc(C4=CCOCC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of (2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?
The InChIKey is VMDITBLIRCGZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O5/c1-18-27(35(37)38)29(33-34(18)17-19-7-9-21(39-2)10-8-19)32-26-15-25(20-11-13-40-14-12-20)31-16-23(26)28(36)22-5-3-4-6-24(22)30/h3-11,15-16H,12-14,17H2,1-2H3,(H,31,32,33).
What are the key properties of (2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?
(2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone has a molecular weight of 560.01 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 140960054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).