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

C20H27ClN4O3 — CID 119294325

IUPACethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)C3(N)CCCCC3)c2)c1C.Cl
InChIInChI=1S/C20H26N4O3.ClH/c1-3-27-18(25)17-13-22-24(14(17)2)16-9-7-8-15(12-16)23-19(26)20(21)10-5-4-6-11-20;/h7-9,12-13H,3-6,10-11,21H2,1-2H3,(H,23,26);1H
InChIKeyHYSZTGUFCASABB-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.38
Rot. Bonds5

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

ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride (PubChem CID 119294325) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
PubChem CID119294325
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Nameethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)C3(N)CCCCC3)c2)c1C.Cl
InChIInChI=1S/C20H26N4O3.ClH/c1-3-27-18(25)17-13-22-24(14(17)2)16-9-7-8-15(12-16)23-19(26)20(21)10-5-4-6-11-20;/h7-9,12-13H,3-6,10-11,21H2,1-2H3,(H,23,26);1H
InChIKeyHYSZTGUFCASABB-UHFFFAOYSA-N
XLogP3.38
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride (CID 119294325) is ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride is CCOC(=O)c1cnn(-c2cccc(NC(=O)C3(N)CCCCC3)c2)c1C.Cl.
What is the InChIKey of ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride?
The InChIKey is HYSZTGUFCASABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.ClH/c1-3-27-18(25)17-13-22-24(14(17)2)16-9-7-8-15(12-16)23-19(26)20(21)10-5-4-6-11-20;/h7-9,12-13H,3-6,10-11,21H2,1-2H3,(H,23,26);1H.
What are the key properties of ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride?
ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 119294325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).