ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride

C15H20ClN3O2 — CID 24844208

IUPACethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1CN(C)C.Cl
InChIInChI=1S/C15H19N3O2.ClH/c1-4-20-15(19)13-10-16-18(14(13)11-17(2)3)12-8-6-5-7-9-12;/h5-10H,4,11H2,1-3H3;1H
InChIKeyDCJQMOZWVYJTRB-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.53
Rot. Bonds5

About ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride

ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride (PubChem CID 24844208) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride
PubChem CID24844208
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Nameethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1CN(C)C.Cl
InChIInChI=1S/C15H19N3O2.ClH/c1-4-20-15(19)13-10-16-18(14(13)11-17(2)3)12-8-6-5-7-9-12;/h5-10H,4,11H2,1-3H3;1H
InChIKeyDCJQMOZWVYJTRB-UHFFFAOYSA-N
XLogP2.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride (CID 24844208) is ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride is CCOC(=O)c1cnn(-c2ccccc2)c1CN(C)C.Cl.
What is the InChIKey of ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride?
The InChIKey is DCJQMOZWVYJTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2.ClH/c1-4-20-15(19)13-10-16-18(14(13)11-17(2)3)12-8-6-5-7-9-12;/h5-10H,4,11H2,1-3H3;1H.
What are the key properties of ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride?
ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride has a molecular weight of 309.80 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(dimethylamino)methyl]-1-phenylpyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 24844208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).