methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate

C17H16N4O3 — CID 164784409

IUPACmethyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C2=CCOCC2)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C17H16N4O3/c1-23-17(22)16-14(19)15(12-6-8-24-9-7-12)20-21(16)13-4-2-11(10-18)3-5-13/h2-6H,7-9,19H2,1H3
InChIKeyWKDIRZBVMUNQNU-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.92
Rot. Bonds3

About methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate

methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate (PubChem CID 164784409) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate
PubChem CID164784409
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Namemethyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C2=CCOCC2)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C17H16N4O3/c1-23-17(22)16-14(19)15(12-6-8-24-9-7-12)20-21(16)13-4-2-11(10-18)3-5-13/h2-6H,7-9,19H2,1H3
InChIKeyWKDIRZBVMUNQNU-UHFFFAOYSA-N
XLogP1.92
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate with MolForge

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Related Compounds

4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile
CID 165014448
methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate
CID 162671337
methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate
CID 167439336
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate
CID 164784414
dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389589
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile
CID 164974736
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387547
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate (CID 164784409) is methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate is COC(=O)c1c(N)c(C2=CCOCC2)nn1-c1ccc(C#N)cc1.
What is the InChIKey of methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate?
The InChIKey is WKDIRZBVMUNQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-23-17(22)16-14(19)15(12-6-8-24-9-7-12)20-21(16)13-4-2-11(10-18)3-5-13/h2-6H,7-9,19H2,1H3.
What are the key properties of methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate?
methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 164784409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).