ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate

C24H27N5O4 — CID 56514642

IUPACethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)CCNC(=O)N(C)Cc3ccccc3)cc2)n1
InChIInChI=1S/C24H27N5O4/c1-3-33-23(31)21-14-16-29(27-21)20-11-9-19(10-12-20)26-22(30)13-15-25-24(32)28(2)17-18-7-5-4-6-8-18/h4-12,14,16H,3,13,15,17H2,1-2H3,(H,25,32)(H,26,30)
InChIKeyZLYKNVHTGVJHBU-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.22
Rot. Bonds9

About ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate

ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate (PubChem CID 56514642) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate
PubChem CID56514642
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)CCNC(=O)N(C)Cc3ccccc3)cc2)n1
InChIInChI=1S/C24H27N5O4/c1-3-33-23(31)21-14-16-29(27-21)20-11-9-19(10-12-20)26-22(30)13-15-25-24(32)28(2)17-18-7-5-4-6-8-18/h4-12,14,16H,3,13,15,17H2,1-2H3,(H,25,32)(H,26,30)
InChIKeyZLYKNVHTGVJHBU-UHFFFAOYSA-N
XLogP3.22
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[benzyl(methyl)carbamoyl]amino]-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanamide
CID 56513837
ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 55688446
methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate
CID 56513173
2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid
CID 119231174
3-[[benzyl(methyl)carbamoyl]amino]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 56516489
N-(3-amino-4-methoxyphenyl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide;hydrochloride
CID 119419694
ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 60577293
3-[[benzyl(methyl)carbamoyl]amino]-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide
CID 56540324
2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid
CID 122109906
ethyl 1-[4-[(1,5-dimethylpyrazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 86835011
ethyl 1-[4-(cyclopentylcarbamoylamino)phenyl]pyrazole-3-carboxylate
CID 60577223
ethyl N-[1-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-4-methylpentan-2-yl]carbamate
CID 56504562

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate (CID 56514642) is ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(NC(=O)CCNC(=O)N(C)Cc3ccccc3)cc2)n1.
What is the InChIKey of ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate?
The InChIKey is ZLYKNVHTGVJHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-3-33-23(31)21-14-16-29(27-21)20-11-9-19(10-12-20)26-22(30)13-15-25-24(32)28(2)17-18-7-5-4-6-8-18/h4-12,14,16H,3,13,15,17H2,1-2H3,(H,25,32)(H,26,30).
What are the key properties of ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 56514642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).