ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate

C20H20N4O3 — CID 51116434

IUPACethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C20H20N4O3/c1-2-27-19(25)16-6-8-17(9-7-16)23-20(26)21-14-15-4-10-18(11-5-15)24-13-3-12-22-24/h3-13H,2,14H2,1H3,(H2,21,23,26)
InChIKeyKQUKHINHCUELQL-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.37
Rot. Bonds6

About ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate

ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate (PubChem CID 51116434) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate
PubChem CID51116434
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Nameethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C20H20N4O3/c1-2-27-19(25)16-6-8-17(9-7-16)23-20(26)21-14-15-4-10-18(11-5-15)24-13-3-12-22-24/h3-13H,2,14H2,1H3,(H2,21,23,26)
InChIKeyKQUKHINHCUELQL-UHFFFAOYSA-N
XLogP3.37
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
Nampt activator-1
CID 969968
Ethyl 4-(pyridin-2-ylmethylcarbamoylamino)benzoate
CID 6466060
Ethyl 4-(3-(pyridin-3-ylmethyl)ureido)benzoate
CID 6470978
ethyl 4-({[(1-methyl-1H-pyrazol-3-yl)amino]carbonyl}amino)benzoate
CID 971878
ethyl 4-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)benzoate
CID 972049
ethyl 5-amino-1-[4-(ethoxycarbonyl)phenyl]-1H-pyrazole-4-carboxylate
CID 975290
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
ethyl 4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1342829
methyl 2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}carbonyl)amino]benzoate
CID 2206454
4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 2360654
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate (CID 51116434) is ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate?
The InChIKey is KQUKHINHCUELQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-27-19(25)16-6-8-17(9-7-16)23-20(26)21-14-15-4-10-18(11-5-15)24-13-3-12-22-24/h3-13H,2,14H2,1H3,(H2,21,23,26).
What are the key properties of ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate?
ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate has a molecular weight of 364.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 51116434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).