methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate

C18H14N4O3 — CID 168846311

IUPACmethyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(C(=O)OC)cn3)c2=O)cc1
InChIInChI=1S/C18H14N4O3/c1-11-16(12-4-7-14(19-2)8-5-12)17(23)22(21-11)15-9-6-13(10-20-15)18(24)25-3/h4-10,21H,1,3H3
InChIKeyWBXARCAZDQDXMG-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.87
Rot. Bonds3

About methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate

methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate (PubChem CID 168846311) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate
PubChem CID168846311
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Namemethyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(C(=O)OC)cn3)c2=O)cc1
InChIInChI=1S/C18H14N4O3/c1-11-16(12-4-7-14(19-2)8-5-12)17(23)22(21-11)15-9-6-13(10-20-15)18(24)25-3/h4-10,21H,1,3H3
InChIKeyWBXARCAZDQDXMG-UHFFFAOYSA-N
XLogP2.87
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide
CID 168752717
methyl 5-(4-fluorophenyl)-1-(5-methoxycarbonyl-2-pyridinyl)-6-oxopyridine-3-carboxylate
CID 67337653
N-[6-[4-(4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl]methanesulfonamide
CID 168831574
4-[5-methyl-3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
CID 156860223
4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
CID 166754627
6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846347
methyl 4-(5-methoxy-6-oxo-1H-pyrimidin-2-yl)benzoate
CID 165456086
methyl 6-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carboxylate
CID 134258128
methyl 4-(2-methylpyrimidin-5-yl)benzoate
CID 90375403
6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846346
methyl 6-[13-(2-hydroxyethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carboxylate
CID 10433632
methyl 6-(benzimidazol-1-yl)pyridine-3-carboxylate
CID 4298771

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate (CID 168846311) is methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate is [C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(C(=O)OC)cn3)c2=O)cc1.
What is the InChIKey of methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate?
The InChIKey is WBXARCAZDQDXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-11-16(12-4-7-14(19-2)8-5-12)17(23)22(21-11)15-9-6-13(10-20-15)18(24)25-3/h4-10,21H,1,3H3.
What are the key properties of methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate?
methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 168846311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).