methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate

C21H22N4O3 — CID 46363473

IUPACmethyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(-n2ncc(C(=O)OC)c2N)cc1
InChIInChI=1S/C21H22N4O3/c1-3-24(14-15-7-5-4-6-8-15)20(26)16-9-11-17(12-10-16)25-19(22)18(13-23-25)21(27)28-2/h4-13H,3,14,22H2,1-2H3
InChIKeyVVUPRDCJMHIHRY-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.90
Rot. Bonds6

About methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate

methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 46363473) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID46363473
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(-n2ncc(C(=O)OC)c2N)cc1
InChIInChI=1S/C21H22N4O3/c1-3-24(14-15-7-5-4-6-8-15)20(26)16-9-11-17(12-10-16)25-19(22)18(13-23-25)21(27)28-2/h4-13H,3,14,22H2,1-2H3
InChIKeyVVUPRDCJMHIHRY-UHFFFAOYSA-N
XLogP2.90
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363542
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 1-[4-[benzyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31972366
methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363518
methyl 5-amino-1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxylate
CID 46363469
methyl 5-amino-1-(2-ethylphenyl)pyrazole-4-carboxylate
CID 82365421
methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363545
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-amino-1-[4-(1-phenylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363371
ethyl 5-amino-1-[4-(propylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363367
methyl 5-amino-1-[4-(2,3-dihydroindole-1-carbonyl)phenyl]pyrazole-4-carboxylate
CID 46363467

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate (CID 46363473) is methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate is CCN(Cc1ccccc1)C(=O)c1ccc(-n2ncc(C(=O)OC)c2N)cc1.
What is the InChIKey of methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is VVUPRDCJMHIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-24(14-15-7-5-4-6-8-15)20(26)16-9-11-17(12-10-16)25-19(22)18(13-23-25)21(27)28-2/h4-13H,3,14,22H2,1-2H3.
What are the key properties of methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).