methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate

C17H22N4O3 — CID 46363518

IUPACmethyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C(=O)NCCC(C)C)cc2)c1N
InChIInChI=1S/C17H22N4O3/c1-11(2)8-9-19-16(22)12-4-6-13(7-5-12)21-15(18)14(10-20-21)17(23)24-3/h4-7,10-11H,8-9,18H2,1-3H3,(H,19,22)
InChIKeyOKHTUEJAHGEPEE-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.02
Rot. Bonds6

About methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate

methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate (PubChem CID 46363518) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate
PubChem CID46363518
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Namemethyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C(=O)NCCC(C)C)cc2)c1N
InChIInChI=1S/C17H22N4O3/c1-11(2)8-9-19-16(22)12-4-6-13(7-5-12)21-15(18)14(10-20-21)17(23)24-3/h4-7,10-11H,8-9,18H2,1-3H3,(H,19,22)
InChIKeyOKHTUEJAHGEPEE-UHFFFAOYSA-N
XLogP2.02
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363545
ethyl 5-amino-1-[4-(propylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363367
methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363542
methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363579
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360
ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363359
ethyl 5-amino-1-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363368
methyl 5-amino-1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxylate
CID 46363469
methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363473
ethyl 5-amino-1-[4-(1-phenylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363371
methyl 5-amino-1-[4-(morpholine-4-carbonyl)phenyl]pyrazole-4-carboxylate
CID 46363474
ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363369

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate (CID 46363518) is methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccc(C(=O)NCCC(C)C)cc2)c1N.
What is the InChIKey of methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is OKHTUEJAHGEPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11(2)8-9-19-16(22)12-4-6-13(7-5-12)21-15(18)14(10-20-21)17(23)24-3/h4-7,10-11H,8-9,18H2,1-3H3,(H,19,22).
What are the key properties of methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate?
methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).