methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate

C16H21N3O2 — CID 82692563

IUPACmethyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate
SMILESCCc1nn(Cc2ccc(C(=O)OC)cc2)c(CC)c1N
InChIInChI=1S/C16H21N3O2/c1-4-13-15(17)14(5-2)19(18-13)10-11-6-8-12(9-7-11)16(20)21-3/h6-9H,4-5,10,17H2,1-3H3
InChIKeyHOCUSHHZMBTWBF-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.42
Rot. Bonds5

About methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate

methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate (PubChem CID 82692563) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate
PubChem CID82692563
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate
SMILESCCc1nn(Cc2ccc(C(=O)OC)cc2)c(CC)c1N
InChIInChI=1S/C16H21N3O2/c1-4-13-15(17)14(5-2)19(18-13)10-11-6-8-12(9-7-11)16(20)21-3/h6-9H,4-5,10,17H2,1-3H3
InChIKeyHOCUSHHZMBTWBF-UHFFFAOYSA-N
XLogP2.42
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenol
CID 82702929
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
1-[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]ethanol
CID 82698546
[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]methanol
CID 82697742
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole
CID 82702248
4-(chloromethyl)-3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazole
CID 82699922
2-[3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazol-4-yl]ethanamine
CID 82699197
4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]pyridine-2-carbonitrile
CID 82703233
methyl 4-[(3-amino-4-isocyanopyrazol-1-yl)methyl]benzoate
CID 58930575
1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid
CID 107430899
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate (CID 82692563) is methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate is CCc1nn(Cc2ccc(C(=O)OC)cc2)c(CC)c1N.
What is the InChIKey of methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate?
The InChIKey is HOCUSHHZMBTWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-13-15(17)14(5-2)19(18-13)10-11-6-8-12(9-7-11)16(20)21-3/h6-9H,4-5,10,17H2,1-3H3.
What are the key properties of methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate?
methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate has a molecular weight of 287.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 82692563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).