(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone

C29H28ClN5O5 — CID 140960058

IUPAC(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone
SMILESCOc1ccc(Cn2nc(Nc3cc(C4CCOCC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C29H28ClN5O5/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/h3-10,15-16,20H,11-14,17H2,1-2H3,(H,31,32,33)
InChIKeyLTRRPEURNBXATH-UHFFFAOYSA-N
MW562.03 g/mol
LogP6.07
Rot. Bonds9

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

(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone (PubChem CID 140960058) has the molecular formula C29H28ClN5O5 and a molecular weight of 562.03 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone
PubChem CID140960058
Molecular FormulaC29H28ClN5O5
Molecular Weight562.03 g/mol
Exact Mass561.18
IUPAC Name(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone
SMILESCOc1ccc(Cn2nc(Nc3cc(C4CCOCC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C29H28ClN5O5/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/h3-10,15-16,20H,11-14,17H2,1-2H3,(H,31,32,33)
InChIKeyLTRRPEURNBXATH-UHFFFAOYSA-N
XLogP6.07
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.03
LogP ≤ 56.07
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'}

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Related Compounds

CID 135134817
CID 135134817
CID 137462372
CID 137462372
CID 137462375
CID 137462375
CID 137462379
CID 137462379
CID 137462382
CID 137462382
CID 137473169
CID 137473169
CID 137473170
CID 137473170
CID 137473178
CID 137473178
CID 137473179
CID 137473179
CID 140960053
CID 140960053
CID 140960054
CID 140960054
CID 140960057
CID 140960057

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone (CID 140960058) is (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone is COc1ccc(Cn2nc(Nc3cc(C4CCOCC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone?
The InChIKey is LTRRPEURNBXATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O5/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/h3-10,15-16,20H,11-14,17H2,1-2H3,(H,31,32,33).
What are the key properties of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone?
(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone has a molecular weight of 562.03 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-(oxan-4-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 140960058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).