methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate

C16H18N4O4 — CID 75370267

IUPACmethyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate
SMILESCCNC(=O)Cn1ccc(NC(=O)c2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C16H18N4O4/c1-3-17-14(21)10-20-8-7-13(19-20)18-15(22)11-5-4-6-12(9-11)16(23)24-2/h4-9H,3,10H2,1-2H3,(H,17,21)(H,18,19,22)
InChIKeyASEMLNULNOZGHF-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.06
Rot. Bonds6

About methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate

methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate (PubChem CID 75370267) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate
PubChem CID75370267
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Namemethyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate
SMILESCCNC(=O)Cn1ccc(NC(=O)c2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C16H18N4O4/c1-3-17-14(21)10-20-8-7-13(19-20)18-15(22)11-5-4-6-12(9-11)16(23)24-2/h4-9H,3,10H2,1-2H3,(H,17,21)(H,18,19,22)
InChIKeyASEMLNULNOZGHF-UHFFFAOYSA-N
XLogP1.06
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-({[(1-methyl-1H-pyrazol-3-yl)amino]carbonyl}amino)benzoate
CID 971878
methyl 4-[[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]benzoate
CID 57878353
(4-oxo-2H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 135789959
Methyl 4-[[4-[5-(cyclopentanecarbonylamino)pyrazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 24790678
methyl 4-[(4-{5-[(cyclopropylcarbonyl)amino]-1H-pyrazol-1-yl}-1-piperidinyl)methyl]benzoate
CID 24817369
3-methyl-N-[3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]benzamide
CID 16622021
methyl 4-(2-(3-(dimethylamino)-4-(p-tolyl)-1H-pyrazol-1-yl)acetamido)benzoate
CID 52906026
methyl 3-({[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}methyl)-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate
CID 42168727
(2S)-2-[3-(3,4-dihydro-1H-isochromene-6-carbonylamino)pyrazol-1-yl]pentanoic acid
CID 164635837
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19284533
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19284550
N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19284820

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate (CID 75370267) is methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate is CCNC(=O)Cn1ccc(NC(=O)c2cccc(C(=O)OC)c2)n1.
What is the InChIKey of methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate?
The InChIKey is ASEMLNULNOZGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-3-17-14(21)10-20-8-7-13(19-20)18-15(22)11-5-4-6-12(9-11)16(23)24-2/h4-9H,3,10H2,1-2H3,(H,17,21)(H,18,19,22).
What are the key properties of methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate?
methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate has a molecular weight of 330.34 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 75370267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).