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

C22H23ClN5O4P — CID 137473178

IUPAC(2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone
SMILESCPn1nc(Nc2cc(C3CCOCC3)ncc2C(=O)c2ccccc2Cl)c([N+](=O)[O-])c1C
InChIInChI=1S/C22H23ClN5O4P/c1-13-20(28(30)31)22(26-27(13)33-2)25-19-11-18(14-7-9-32-10-8-14)24-12-16(19)21(29)15-5-3-4-6-17(15)23/h3-6,11-12,14,33H,7-10H2,1-2H3,(H,24,25,26)
InChIKeyKIMHAFBQQRCXAE-UHFFFAOYSA-N
MW487.88 g/mol
LogP5.09
Rot. Bonds7

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

(2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone (PubChem CID 137473178) has the molecular formula C22H23ClN5O4P and a molecular weight of 487.88 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone
PubChem CID137473178
Molecular FormulaC22H23ClN5O4P
Molecular Weight487.88 g/mol
Exact Mass487.12
IUPAC Name(2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone
SMILESCPn1nc(Nc2cc(C3CCOCC3)ncc2C(=O)c2ccccc2Cl)c([N+](=O)[O-])c1C
InChIInChI=1S/C22H23ClN5O4P/c1-13-20(28(30)31)22(26-27(13)33-2)25-19-11-18(14-7-9-32-10-8-14)24-12-16(19)21(29)15-5-3-4-6-17(15)23/h3-6,11-12,14,33H,7-10H2,1-2H3,(H,24,25,26)
InChIKeyKIMHAFBQQRCXAE-UHFFFAOYSA-N
XLogP5.09
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.88
LogP ≤ 55.09
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone (CID 137473178) is (2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone is CPn1nc(Nc2cc(C3CCOCC3)ncc2C(=O)c2ccccc2Cl)c([N+](=O)[O-])c1C.
What is the InChIKey of (2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone?
The InChIKey is KIMHAFBQQRCXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN5O4P/c1-13-20(28(30)31)22(26-27(13)33-2)25-19-11-18(14-7-9-32-10-8-14)24-12-16(19)21(29)15-5-3-4-6-17(15)23/h3-6,11-12,14,33H,7-10H2,1-2H3,(H,24,25,26).
What are the key properties of (2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone?
(2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone has a molecular weight of 487.88 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[(5-methyl-1-methylphosphanyl-4-nitropyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 137473178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).