ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate

C27H32N4O4 — CID 42732109

IUPACethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)CCC(=O)OCC
InChIInChI=1S/C27H32N4O4/c1-3-5-18-30(26(33)16-17-27(34)35-4-2)20-25(32)28-24-19-23(21-12-8-6-9-13-21)29-31(24)22-14-10-7-11-15-22/h6-15,19H,3-5,16-18,20H2,1-2H3,(H,28,32)
InChIKeyNGOGACMMKVBBOP-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.45
Rot. Bonds12

About ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate

ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 42732109) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID42732109
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Nameethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)CCC(=O)OCC
InChIInChI=1S/C27H32N4O4/c1-3-5-18-30(26(33)16-17-27(34)35-4-2)20-25(32)28-24-19-23(21-12-8-6-9-13-21)29-31(24)22-14-10-7-11-15-22/h6-15,19H,3-5,16-18,20H2,1-2H3,(H,28,32)
InChIKeyNGOGACMMKVBBOP-UHFFFAOYSA-N
XLogP4.45
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-(2-methylpropyl)amino]-4-oxobutanoate
CID 42732122
2-[butyl-(2-phenylmethoxyacetyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 42732225
N-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]nonanamide
CID 3579116
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide
CID 3524886
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-pentyl-2,2-diphenylacetamide
CID 5107189
2-[butyl-[(4-ethylphenyl)carbamoyl]amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 3986707
N-butyl-3,5,5-trimethyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]hexanamide
CID 3894714
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-methoxy-N-pentylbenzamide
CID 3643539
2-[butyl-(2-methoxyacetyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733145
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[pentyl-(2-phenylmethoxyacetyl)amino]acetamide
CID 3380613
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-phenyl-N-propylpropanamide
CID 1062345
trans-(1R,2R)-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-pentyl-2-phenylcyclopropane-1-carboxamide
CID 92993597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate (CID 42732109) is ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is NGOGACMMKVBBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-3-5-18-30(26(33)16-17-27(34)35-4-2)20-25(32)28-24-19-23(21-12-8-6-9-13-21)29-31(24)22-14-10-7-11-15-22/h6-15,19H,3-5,16-18,20H2,1-2H3,(H,28,32).
What are the key properties of ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate?
ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 476.58 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butyl-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42732109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).