methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate

C12H10N4O2 — CID 134861130

IUPACmethyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1
InChIInChI=1S/C12H10N4O2/c1-18-12(17)11-10(14)9(7-13)15-16(11)8-5-3-2-4-6-8/h2-6H,14H2,1H3
InChIKeyRDWBVAVNVMBVMQ-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.11
Rot. Bonds2

About methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate

methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate (PubChem CID 134861130) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate
PubChem CID134861130
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Namemethyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1ccccc1
InChIInChI=1S/C12H10N4O2/c1-18-12(17)11-10(14)9(7-13)15-16(11)8-5-3-2-4-6-8/h2-6H,14H2,1H3
InChIKeyRDWBVAVNVMBVMQ-UHFFFAOYSA-N
XLogP1.11
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 4-amino-1-phenyl-1H-pyrazole-3,5-dicarboxylate
CID 892357
ethyl 4-amino-5-cyano-1-phenyl-1H-pyrazole-3-carboxylate
CID 893054
Methyl 4-amino-3-cyano-1-(4-methoxyphenyl)pyrazole-5-carboxylate
CID 22566244
Methyl 4-amino-1-(3-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162649622
Ethyl 3-methyl-1-phenylpyrazole-5-carboxylate
CID 2746772
Methyl 4-amino-3-cyano-1-(3-methoxyphenyl)pyrazole-5-carboxylate
CID 101886077
Methyl 4-amino-3-cyano-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate
CID 162642902
Methyl 4-amino-1-(4-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162646265
Methyl 4-amino-3-cyano-1-(2-ethynylphenyl)pyrazole-5-carboxylate
CID 162646695
Methyl 4-amino-3-cyano-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 162648251
Methyl 4-amino-1-(3-bromophenyl)-3-cyanopyrazole-5-carboxylate
CID 162648297
Methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate
CID 162650638

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate (CID 134861130) is methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate is COC(=O)c1c(N)c(C#N)nn1-c1ccccc1.
What is the InChIKey of methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate?
The InChIKey is RDWBVAVNVMBVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-18-12(17)11-10(14)9(7-13)15-16(11)8-5-3-2-4-6-8/h2-6H,14H2,1H3.
What are the key properties of methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate?
methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate has a molecular weight of 242.24 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 134861130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).