ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride

C16H21ClN4O3 — CID 119294307

IUPACethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)CCN)c2)c1C.Cl
InChIInChI=1S/C16H20N4O3.ClH/c1-3-23-16(22)14-10-18-20(11(14)2)13-6-4-5-12(9-13)19-15(21)7-8-17;/h4-6,9-10H,3,7-8,17H2,1-2H3,(H,19,21);1H
InChIKeySWPGQGVKTKOSOB-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.07
Rot. Bonds6

About ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride

ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride (PubChem CID 119294307) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
PubChem CID119294307
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Nameethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)CCN)c2)c1C.Cl
InChIInChI=1S/C16H20N4O3.ClH/c1-3-23-16(22)14-10-18-20(11(14)2)13-6-4-5-12(9-13)19-15(21)7-8-17;/h4-6,9-10H,3,7-8,17H2,1-2H3,(H,19,21);1H
InChIKeySWPGQGVKTKOSOB-UHFFFAOYSA-N
XLogP2.07
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride (CID 119294307) is ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride is CCOC(=O)c1cnn(-c2cccc(NC(=O)CCN)c2)c1C.Cl.
What is the InChIKey of ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride?
The InChIKey is SWPGQGVKTKOSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.ClH/c1-3-23-16(22)14-10-18-20(11(14)2)13-6-4-5-12(9-13)19-15(21)7-8-17;/h4-6,9-10H,3,7-8,17H2,1-2H3,(H,19,21);1H.
What are the key properties of ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride?
ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride has a molecular weight of 352.82 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 119294307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).