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

C17H14ClN5O5S — CID 137472969

IUPAC(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-methylsulfonyl-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(S(C)(=O)=O)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN5O5S/c1-9-15(23(25)26)17(22-21-9)20-13-7-14(29(2,27)28)19-8-11(13)16(24)10-5-3-4-6-12(10)18/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyDMURRDPLKXZMDE-UHFFFAOYSA-N
MW435.85 g/mol
LogP3.05
Rot. Bonds6

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

(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-methylsulfonyl-3-pyridinyl]methanone (PubChem CID 137472969) has the molecular formula C17H14ClN5O5S and a molecular weight of 435.85 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-methylsulfonyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-methylsulfonyl-3-pyridinyl]methanone
PubChem CID137472969
Molecular FormulaC17H14ClN5O5S
Molecular Weight435.85 g/mol
Exact Mass435.04
IUPAC Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-methylsulfonyl-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(S(C)(=O)=O)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN5O5S/c1-9-15(23(25)26)17(22-21-9)20-13-7-14(29(2,27)28)19-8-11(13)16(24)10-5-3-4-6-12(10)18/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyDMURRDPLKXZMDE-UHFFFAOYSA-N
XLogP3.05
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 53.05
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-methylsulfonyl-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-methylsulfonyl-3-pyridinyl]methanone (CID 137472969) is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-methylsulfonyl-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-methylsulfonyl-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-methylsulfonyl-3-pyridinyl]methanone is Cc1[nH]nc(Nc2cc(S(C)(=O)=O)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-methylsulfonyl-3-pyridinyl]methanone?
The InChIKey is DMURRDPLKXZMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O5S/c1-9-15(23(25)26)17(22-21-9)20-13-7-14(29(2,27)28)19-8-11(13)16(24)10-5-3-4-6-12(10)18/h3-8H,1-2H3,(H2,19,20,21,22).
What are the key properties of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-methylsulfonyl-3-pyridinyl]methanone?
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-methylsulfonyl-3-pyridinyl]methanone has a molecular weight of 435.85 g/mol, XLogP of 3.05, 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-methylsulfonyl-3-pyridinyl]methanone is sourced from PubChem (CID 137472969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).