ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate

C21H21ClN4O5 — CID 46363346

IUPACethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)c1N
InChIInChI=1S/C21H21ClN4O5/c1-4-31-21(28)14-11-24-26(19(14)23)13-7-5-12(6-8-13)20(27)25-16-9-15(22)17(29-2)10-18(16)30-3/h5-11H,4,23H2,1-3H3,(H,25,27)
InChIKeyJNFRBZZZPVGWEG-UHFFFAOYSA-N
MW444.88 g/mol
LogP3.55
Rot. Bonds7

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

ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 46363346) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID46363346
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC Nameethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)c1N
InChIInChI=1S/C21H21ClN4O5/c1-4-31-21(28)14-11-24-26(19(14)23)13-7-5-12(6-8-13)20(27)25-16-9-15(22)17(29-2)10-18(16)30-3/h5-11H,4,23H2,1-3H3,(H,25,27)
InChIKeyJNFRBZZZPVGWEG-UHFFFAOYSA-N
XLogP3.55
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-amino-1-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363406
ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363359
ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363369
ethyl 5-amino-1-[4-[(3-methoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363338
ethyl 5-amino-1-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 82365413
N-(5-chloro-2,4-dimethoxyphenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 26877253
ethyl 5-amino-1-[4-(propylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363367
ethyl 1-[4-[(2-chlorophenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31910537
N-(5-chloro-2,4-dimethoxyphenyl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide
CID 42057925
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363391

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate (CID 46363346) is ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is JNFRBZZZPVGWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5/c1-4-31-21(28)14-11-24-26(19(14)23)13-7-5-12(6-8-13)20(27)25-16-9-15(22)17(29-2)10-18(16)30-3/h5-11H,4,23H2,1-3H3,(H,25,27).
What are the key properties of ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 444.88 g/mol, XLogP of 3.55, 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-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).