ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate

C21H20N4O5 — CID 46363359

IUPACethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccccc3C(=O)OC)cc2)c1N
InChIInChI=1S/C21H20N4O5/c1-3-30-21(28)16-12-23-25(18(16)22)14-10-8-13(9-11-14)19(26)24-17-7-5-4-6-15(17)20(27)29-2/h4-12H,3,22H2,1-2H3,(H,24,26)
InChIKeyQLHHVULQSYFXPQ-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.67
Rot. Bonds6

About ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 46363359) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID46363359
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Nameethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccccc3C(=O)OC)cc2)c1N
InChIInChI=1S/C21H20N4O5/c1-3-30-21(28)16-12-23-25(18(16)22)14-10-8-13(9-11-14)19(26)24-17-7-5-4-6-15(17)20(27)29-2/h4-12H,3,22H2,1-2H3,(H,24,26)
InChIKeyQLHHVULQSYFXPQ-UHFFFAOYSA-N
XLogP2.67
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363369
ethyl 5-amino-1-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363406
ethyl 1-[4-[(2-chlorophenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31910537
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363346
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 5-amino-1-[4-[(3-methoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363338
ethyl 5-amino-1-[4-(propylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363367
ethyl 5-amino-1-[4-(1-phenylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363371
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 1-[4-[[2-(methoxymethyl)phenyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55780175
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate (CID 46363359) is ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccccc3C(=O)OC)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is QLHHVULQSYFXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-3-30-21(28)16-12-23-25(18(16)22)14-10-8-13(9-11-14)19(26)24-17-7-5-4-6-15(17)20(27)29-2/h4-12H,3,22H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).