ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate

C14H17N3O2 — CID 852511

IUPACethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NCc2ccccc2)n[nH]c1C
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)12-10(2)16-17-13(12)15-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,15,16,17)
InChIKeyOULOTGUILQWKBM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.51
Rot. Bonds5

About ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate

ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 852511) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID852511
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NCc2ccccc2)n[nH]c1C
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)12-10(2)16-17-13(12)15-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,15,16,17)
InChIKeyOULOTGUILQWKBM-UHFFFAOYSA-N
XLogP2.51
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-(benzylamino)-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 20924930
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CID 10664236
ethyl 5-methyl-3-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrazole-4-carboxylate
CID 110467081
ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
CID 110461283
ethyl 6-(benzylamino)-7H-purine-8-carboxylate
CID 89439448
ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
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CID 170872042
ethyl 5-amino-3-(ethylamino)-1H-pyrazole-4-carboxylate
CID 102534352

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate (CID 852511) is ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NCc2ccccc2)n[nH]c1C.
What is the InChIKey of ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is OULOTGUILQWKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-19-14(18)12-10(2)16-17-13(12)15-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,15,16,17).
What are the key properties of ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 852511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).