ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate

C16H20N4O3 — CID 972049

IUPACethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C16H20N4O3/c1-5-23-15(21)12-6-8-13(9-7-12)17-16(22)18-14-10(2)19-20(4)11(14)3/h6-9H,5H2,1-4H3,(H2,17,18,22)
InChIKeyCEYZPCRTWDRGKX-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.86
Rot. Bonds4

About ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate

ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate (PubChem CID 972049) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate
PubChem CID972049
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C16H20N4O3/c1-5-23-15(21)12-6-8-13(9-7-12)17-16(22)18-14-10(2)19-20(4)11(14)3/h6-9H,5H2,1-4H3,(H2,17,18,22)
InChIKeyCEYZPCRTWDRGKX-UHFFFAOYSA-N
XLogP2.86
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
Methyl 2-({[(1,3,5-trimethyl-1H-pyrazol-4-YL)methyl]carbamoyl}amino)benzoate
CID 16193478
2-[[[(1-Ethyl-3,5-dimethyl-4-pyrazolyl)methylamino]-oxomethyl]amino]benzoic acid methyl ester
CID 16193479
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
butyl 4-[({[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]benzoate
CID 1764318
4-(3-Benzotriazol-1-yl-propionylamino)-benzoic acid ethyl ester
CID 863081
ethyl 4-({[(1-methyl-1H-pyrazol-3-yl)amino]carbonyl}amino)benzoate
CID 971878
Ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
CID 5307715
Ethyl 4-{2-[N-(4-methylphenyl)1,3,5-trimethyl-1H-pyrazole-4-sulfonamido]acetamido}benzoate
CID 9550312
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
ethyl 4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 703694
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate (CID 972049) is ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2c(C)nn(C)c2C)cc1.
What is the InChIKey of ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate?
The InChIKey is CEYZPCRTWDRGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-5-23-15(21)12-6-8-13(9-7-12)17-16(22)18-14-10(2)19-20(4)11(14)3/h6-9H,5H2,1-4H3,(H2,17,18,22).
What are the key properties of ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate?
ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate has a molecular weight of 316.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,3,5-trimethylpyrazol-4-yl)carbamoylamino]benzoate is sourced from PubChem (CID 972049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).