ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate

C19H26N4O3 — CID 17183235

IUPACethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1c(C)nn(Cc2cccc(C)c2)c1C
InChIInChI=1S/C19H26N4O3/c1-5-26-17(24)9-10-20-19(25)21-18-14(3)22-23(15(18)4)12-16-8-6-7-13(2)11-16/h6-8,11H,5,9-10,12H2,1-4H3,(H2,20,21,25)
InChIKeyIUIMJCWGKWVFJQ-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.93
Rot. Bonds7

About ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate

ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate (PubChem CID 17183235) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate
PubChem CID17183235
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nameethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1c(C)nn(Cc2cccc(C)c2)c1C
InChIInChI=1S/C19H26N4O3/c1-5-26-17(24)9-10-20-19(25)21-18-14(3)22-23(15(18)4)12-16-8-6-7-13(2)11-16/h6-8,11H,5,9-10,12H2,1-4H3,(H2,20,21,25)
InChIKeyIUIMJCWGKWVFJQ-UHFFFAOYSA-N
XLogP2.93
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19346727
1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17249732
1-[(2R)-butan-2-yl]-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 29057298
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)urea
CID 17183197
1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17183233
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]cyclohexanecarboxamide
CID 19346724
(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19338641
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19338645
3-(difluoromethoxy)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346556
3-(4-bromo-5-methylpyrazol-1-yl)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 19346593
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506246

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate (CID 17183235) is ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)Nc1c(C)nn(Cc2cccc(C)c2)c1C.
What is the InChIKey of ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate?
The InChIKey is IUIMJCWGKWVFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-5-26-17(24)9-10-20-19(25)21-18-14(3)22-23(15(18)4)12-16-8-6-7-13(2)11-16/h6-8,11H,5,9-10,12H2,1-4H3,(H2,20,21,25).
What are the key properties of ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate?
ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate has a molecular weight of 358.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate is sourced from PubChem (CID 17183235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).