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

C21H20ClN5O4 — CID 137473179

IUPAC(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(C3CCOCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C21H20ClN5O4/c1-12-19(27(29)30)21(26-25-12)24-18-10-17(13-6-8-31-9-7-13)23-11-15(18)20(28)14-4-2-3-5-16(14)22/h2-5,10-11,13H,6-9H2,1H3,(H2,23,24,25,26)
InChIKeyBMPQNFCXXJCRNH-UHFFFAOYSA-N
MW441.88 g/mol
LogP4.54
Rot. Bonds6

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

(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone (PubChem CID 137473179) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone
PubChem CID137473179
Molecular FormulaC21H20ClN5O4
Molecular Weight441.88 g/mol
Exact Mass441.12
IUPAC Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(C3CCOCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C21H20ClN5O4/c1-12-19(27(29)30)21(26-25-12)24-18-10-17(13-6-8-31-9-7-13)23-11-15(18)20(28)14-4-2-3-5-16(14)22/h2-5,10-11,13H,6-9H2,1H3,(H2,23,24,25,26)
InChIKeyBMPQNFCXXJCRNH-UHFFFAOYSA-N
XLogP4.54
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(oxan-4-yl)-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone (CID 137473179) is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone is Cc1[nH]nc(Nc2cc(C3CCOCC3)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-(oxan-4-yl)-3-pyridinyl]methanone?
The InChIKey is BMPQNFCXXJCRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c1-12-19(27(29)30)21(26-25-12)24-18-10-17(13-6-8-31-9-7-13)23-11-15(18)20(28)14-4-2-3-5-16(14)22/h2-5,10-11,13H,6-9H2,1H3,(H2,23,24,25,26).
What are the key properties of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone?
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone has a molecular weight of 441.88 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(oxan-4-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 137473179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).