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

C25H22ClN5O4 — CID 140960067

IUPAC(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone
SMILESCOc1ccc(Cn2nc(Nc3cc(C)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C25H22ClN5O4/c1-15-12-22(20(13-27-15)24(32)19-6-4-5-7-21(19)26)28-25-23(31(33)34)16(2)30(29-25)14-17-8-10-18(35-3)11-9-17/h4-13H,14H2,1-3H3,(H,27,28,29)
InChIKeyJNHJQYBSIVMUGX-UHFFFAOYSA-N
MW491.94 g/mol
LogP5.49
Rot. Bonds8

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

(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone (PubChem CID 140960067) has the molecular formula C25H22ClN5O4 and a molecular weight of 491.94 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone
PubChem CID140960067
Molecular FormulaC25H22ClN5O4
Molecular Weight491.94 g/mol
Exact Mass491.14
IUPAC Name(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone
SMILESCOc1ccc(Cn2nc(Nc3cc(C)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C25H22ClN5O4/c1-15-12-22(20(13-27-15)24(32)19-6-4-5-7-21(19)26)28-25-23(31(33)34)16(2)30(29-25)14-17-8-10-18(35-3)11-9-17/h4-13H,14H2,1-3H3,(H,27,28,29)
InChIKeyJNHJQYBSIVMUGX-UHFFFAOYSA-N
XLogP5.49
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone (CID 140960067) is (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone is COc1ccc(Cn2nc(Nc3cc(C)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-methyl-3-pyridinyl]methanone?
The InChIKey is JNHJQYBSIVMUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4/c1-15-12-22(20(13-27-15)24(32)19-6-4-5-7-21(19)26)28-25-23(31(33)34)16(2)30(29-25)14-17-8-10-18(35-3)11-9-17/h4-13H,14H2,1-3H3,(H,27,28,29).
What are the key properties of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone?
(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methyl-3-pyridinyl]methanone has a molecular weight of 491.94 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-methyl-3-pyridinyl]methanone is sourced from PubChem (CID 140960067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).