(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone

C20H18ClN5O5 — CID 135134817

IUPAC(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(OC3CCOC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN5O5/c1-11-18(26(28)29)20(25-24-11)23-16-8-17(31-12-6-7-30-10-12)22-9-14(16)19(27)13-4-2-3-5-15(13)21/h2-5,8-9,12H,6-7,10H2,1H3,(H2,22,23,24,25)
InChIKeyWYHLXAJGLARZOC-UHFFFAOYSA-N
MW443.85 g/mol
LogP3.82
Rot. Bonds7

About (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone

(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone (PubChem CID 135134817) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone
PubChem CID135134817
Molecular FormulaC20H18ClN5O5
Molecular Weight443.85 g/mol
Exact Mass443.10
IUPAC Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(OC3CCOC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN5O5/c1-11-18(26(28)29)20(25-24-11)23-16-8-17(31-12-6-7-30-10-12)22-9-14(16)19(27)13-4-2-3-5-15(13)21/h2-5,8-9,12H,6-7,10H2,1H3,(H2,22,23,24,25)
InChIKeyWYHLXAJGLARZOC-UHFFFAOYSA-N
XLogP3.82
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 53.82
H-Bond Donors ≤ 52
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-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone (CID 135134817) is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone is Cc1[nH]nc(Nc2cc(OC3CCOC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone?
The InChIKey is WYHLXAJGLARZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O5/c1-11-18(26(28)29)20(25-24-11)23-16-8-17(31-12-6-7-30-10-12)22-9-14(16)19(27)13-4-2-3-5-15(13)21/h2-5,8-9,12H,6-7,10H2,1H3,(H2,22,23,24,25).
What are the key properties of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone?
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone has a molecular weight of 443.85 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxolan-3-yloxy)-3-pyridinyl]methanone is sourced from PubChem (CID 135134817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).