ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate

C14H16N4O3 — CID 971878

IUPACethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccn(C)n2)cc1
InChIInChI=1S/C14H16N4O3/c1-3-21-13(19)10-4-6-11(7-5-10)15-14(20)16-12-8-9-18(2)17-12/h4-9H,3H2,1-2H3,(H2,15,16,17,20)
InChIKeySBFWRCPHVOAOPL-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.24
Rot. Bonds4

About ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate

ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate (PubChem CID 971878) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate
PubChem CID971878
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nameethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccn(C)n2)cc1
InChIInChI=1S/C14H16N4O3/c1-3-21-13(19)10-4-6-11(7-5-10)15-14(20)16-12-8-9-18(2)17-12/h4-9H,3H2,1-2H3,(H2,15,16,17,20)
InChIKeySBFWRCPHVOAOPL-UHFFFAOYSA-N
XLogP2.24
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate
CID 4013085
ethyl 4-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
CID 660250
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
Tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
2-[[(4-Methyl-1-pyrazolyl)-oxomethyl]amino]benzoic acid methyl ester
CID 971039
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
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
Ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 5307961
ethyl 4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 703694
[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(carbamoylamino)benzoate
CID 4847625
ethyl 4-[({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate
CID 16193480

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate (CID 971878) is ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccn(C)n2)cc1.
What is the InChIKey of ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate?
The InChIKey is SBFWRCPHVOAOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-21-13(19)10-4-6-11(7-5-10)15-14(20)16-12-8-9-18(2)17-12/h4-9H,3H2,1-2H3,(H2,15,16,17,20).
What are the key properties of ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate?
ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate has a molecular weight of 288.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methylpyrazol-3-yl)carbamoylamino]benzoate is sourced from PubChem (CID 971878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).