methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate

C17H18N4O4 — CID 162659303

IUPACmethyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H18N4O4/c1-17(2,3)25-15(22)10-6-5-7-11(8-10)21-14(16(23)24-4)13(19)12(9-18)20-21/h5-8H,19H2,1-4H3
InChIKeyFHNGPBKZRRVVQW-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.07
Rot. Bonds3

About methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate

methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate (PubChem CID 162659303) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate
PubChem CID162659303
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Namemethyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)nn1-c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H18N4O4/c1-17(2,3)25-15(22)10-6-5-7-11(8-10)21-14(16(23)24-4)13(19)12(9-18)20-21/h5-8H,19H2,1-4H3
InChIKeyFHNGPBKZRRVVQW-UHFFFAOYSA-N
XLogP2.07
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate
CID 162671337
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]indazole-7-carboxylate
CID 57425151
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546892
dimethyl 3-[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389506
cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate
CID 57380741
methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
CID 94940019
tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate
CID 168547373
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
methyl 3-amino-4-cyano-1-[3-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546550
tert-butyl azulene-5-carboxylate
CID 67371592

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate (CID 162659303) is methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate is COC(=O)c1c(N)c(C#N)nn1-c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate?
The InChIKey is FHNGPBKZRRVVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-17(2,3)25-15(22)10-6-5-7-11(8-10)21-14(16(23)24-4)13(19)12(9-18)20-21/h5-8H,19H2,1-4H3.
What are the key properties of methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate?
methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 162659303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).