ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate

C21H28N6O4 — CID 56541036

IUPACethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCC(NC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H28N6O4/c1-3-31-20(29)17-13-22-26(2)19(17)25-18(28)14-27-11-9-16(10-12-27)24-21(30)23-15-7-5-4-6-8-15/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,25,28)(H2,23,24,30)
InChIKeyUCPISJFWYKKTSX-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.82
Rot. Bonds7

About ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate

ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate (PubChem CID 56541036) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate
PubChem CID56541036
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Nameethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCC(NC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H28N6O4/c1-3-31-20(29)17-13-22-26(2)19(17)25-18(28)14-27-11-9-16(10-12-27)24-21(30)23-15-7-5-4-6-8-15/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,25,28)(H2,23,24,30)
InChIKeyUCPISJFWYKKTSX-UHFFFAOYSA-N
XLogP1.82
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56540930
ethyl 4-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate
CID 3220881
ethyl 5-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 55437084
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761488
ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541279
ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541312
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 18146068
ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
CID 56575570
ethyl 1-methyl-5-[[2-[3-(pentan-2-ylcarbamoyl)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56578727
4-amino-N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]pentanamide
CID 120564436
ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 24750878

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate (CID 56541036) is ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CN1CCC(NC(=O)Nc2ccccc2)CC1.
What is the InChIKey of ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
The InChIKey is UCPISJFWYKKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-3-31-20(29)17-13-22-26(2)19(17)25-18(28)14-27-11-9-16(10-12-27)24-21(30)23-15-7-5-4-6-8-15/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,25,28)(H2,23,24,30).
What are the key properties of ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 56541036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).