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

C22H22N4O5 — CID 46363369

IUPACethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(-n3ncc(C(=O)OCC)c3N)cc2)cc1
InChIInChI=1S/C22H22N4O5/c1-3-30-21(28)15-5-9-16(10-6-15)25-20(27)14-7-11-17(12-8-14)26-19(23)18(13-24-26)22(29)31-4-2/h5-13H,3-4,23H2,1-2H3,(H,25,27)
InChIKeyYXYDKGHJGUMWSD-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.06
Rot. Bonds7

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

ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 46363369) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID46363369
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Nameethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(-n3ncc(C(=O)OCC)c3N)cc2)cc1
InChIInChI=1S/C22H22N4O5/c1-3-30-21(28)15-5-9-16(10-6-15)25-20(27)14-7-11-17(12-8-14)26-19(23)18(13-24-26)22(29)31-4-2/h5-13H,3-4,23H2,1-2H3,(H,25,27)
InChIKeyYXYDKGHJGUMWSD-UHFFFAOYSA-N
XLogP3.06
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363391
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-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363359
ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55683117
ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363466
ethyl 5-amino-1-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363406
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 5-amino-1-[5-[(4-ethoxyphenyl)carbamoyl]-2-pyridinyl]pyrazole-4-carboxylate
CID 50743577
ethyl 5-amino-1-[4-(1-phenylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363371
ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55651692

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate (CID 46363369) is ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1ccc(NC(=O)c2ccc(-n3ncc(C(=O)OCC)c3N)cc2)cc1.
What is the InChIKey of ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is YXYDKGHJGUMWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-3-30-21(28)15-5-9-16(10-6-15)25-20(27)14-7-11-17(12-8-14)26-19(23)18(13-24-26)22(29)31-4-2/h5-13H,3-4,23H2,1-2H3,(H,25,27).
What are the key properties of ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 3.06, 7 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-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).