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

C20H19ClN6O4 — CID 137462378

IUPAC(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(N3CCOCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN6O4/c1-12-18(27(29)30)20(25-24-12)23-16-10-17(26-6-8-31-9-7-26)22-11-14(16)19(28)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,22,23,24,25)
InChIKeyXZMXILYLFCLISC-UHFFFAOYSA-N
MW442.86 g/mol
LogP3.49
Rot. Bonds6

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

(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone (PubChem CID 137462378) has the molecular formula C20H19ClN6O4 and a molecular weight of 442.86 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone
PubChem CID137462378
Molecular FormulaC20H19ClN6O4
Molecular Weight442.86 g/mol
Exact Mass442.12
IUPAC Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(N3CCOCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN6O4/c1-12-18(27(29)30)20(25-24-12)23-16-10-17(26-6-8-31-9-7-26)22-11-14(16)19(28)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,22,23,24,25)
InChIKeyXZMXILYLFCLISC-UHFFFAOYSA-N
XLogP3.49
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 53.49
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-morpholin-4-yl-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone (CID 137462378) is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone is Cc1[nH]nc(Nc2cc(N3CCOCC3)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-morpholin-4-yl-3-pyridinyl]methanone?
The InChIKey is XZMXILYLFCLISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O4/c1-12-18(27(29)30)20(25-24-12)23-16-10-17(26-6-8-31-9-7-26)22-11-14(16)19(28)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,22,23,24,25).
What are the key properties of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone?
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone has a molecular weight of 442.86 g/mol, XLogP of 3.49, 6 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-morpholin-4-yl-3-pyridinyl]methanone is sourced from PubChem (CID 137462378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).