ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C14H17N3O2 — CID 937102

IUPACethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(C)cc2)c1N
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)12-8-16-17(13(12)15)9-11-6-4-10(2)5-7-11/h4-8H,3,9,15H2,1-2H3
InChIKeyGRZBHWKKQUNVTJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.00
Rot. Bonds4

About ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 937102) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID937102
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(C)cc2)c1N
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)12-8-16-17(13(12)15)9-11-6-4-10(2)5-7-11/h4-8H,3,9,15H2,1-2H3
InChIKeyGRZBHWKKQUNVTJ-UHFFFAOYSA-N
XLogP2.00
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 937102) is ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(C)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is GRZBHWKKQUNVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-19-14(18)12-8-16-17(13(12)15)9-11-6-4-10(2)5-7-11/h4-8H,3,9,15H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 937102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).