ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate

C14H16N4O3 — CID 135223408

IUPACethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccn[nH]2)cc1
InChIInChI=1S/C14H16N4O3/c1-2-21-13(19)10-3-5-11(6-4-10)17-14(20)15-9-12-7-8-16-18-12/h3-8H,2,9H2,1H3,(H,16,18)(H2,15,17,20)
InChIKeyNLRVZPPQJQYJFB-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.91
Rot. Bonds5

About ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate

ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate (PubChem CID 135223408) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate
PubChem CID135223408
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nameethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccn[nH]2)cc1
InChIInChI=1S/C14H16N4O3/c1-2-21-13(19)10-3-5-11(6-4-10)17-14(20)15-9-12-7-8-16-18-12/h3-8H,2,9H2,1H3,(H,16,18)(H2,15,17,20)
InChIKeyNLRVZPPQJQYJFB-UHFFFAOYSA-N
XLogP1.91
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
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 4-[(2-chloroacetyl)-[2-oxo-2-(2-phenylethylamino)-1-(1H-pyrazol-5-yl)ethyl]amino]benzoate
CID 164610645
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
ethyl 4-[({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate
CID 16193480
ethyl 4-(1H-pyrazol-4-ylmethylcarbamoylamino)benzoate
CID 135222907
ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate
CID 135223447
Ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate
CID 51116434
methyl 2-({[1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)benzoate
CID 2954494
ethyl 4-{[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}benzoate
CID 16026493

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate (CID 135223408) is ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)NCc2ccn[nH]2)cc1.
What is the InChIKey of ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate?
The InChIKey is NLRVZPPQJQYJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-21-13(19)10-3-5-11(6-4-10)17-14(20)15-9-12-7-8-16-18-12/h3-8H,2,9H2,1H3,(H,16,18)(H2,15,17,20).
What are the key properties of ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate?
ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate has a molecular weight of 288.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 135223408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).