ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate

C22H30N4O3 — CID 110336491

IUPACethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)CC1
InChIInChI=1S/C22H30N4O3/c1-5-29-22(28)26-12-10-18(11-13-26)23-21(27)19-14-20(25(4)24-19)17-8-6-16(7-9-17)15(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3,(H,23,27)
InChIKeyJOAUVECDZCOQHC-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.56
Rot. Bonds5

About ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 110336491) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID110336491
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nameethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)CC1
InChIInChI=1S/C22H30N4O3/c1-5-29-22(28)26-12-10-18(11-13-26)23-21(27)19-14-20(25(4)24-19)17-8-6-16(7-9-17)15(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3,(H,23,27)
InChIKeyJOAUVECDZCOQHC-UHFFFAOYSA-N
XLogP3.56
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(4-propan-2-ylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 110766816
ethyl 4-[1-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 110299419
ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 32964517
ethyl 4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 8616599
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[5-(propan-2-ylamino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109179694
ethyl 4-[(6-phenylpyridazine-3-carbonyl)amino]piperidine-1-carboxylate
CID 113200571
(4-methylpiperazin-1-yl)-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone
CID 110336479
ethyl 4-[[5-methyl-1-(3-methylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 110372841
ethyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 47445179
ethyl 4-[(2-methylimidazo[2,1-b][1,3,4]thiadiazole-6-carbonyl)amino]piperidine-1-carboxylate
CID 110853943
ethyl 5-[4-(cyclohexylcarbamoyloxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 118736176

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate (CID 110336491) is ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)CC1.
What is the InChIKey of ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is JOAUVECDZCOQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-29-22(28)26-12-10-18(11-13-26)23-21(27)19-14-20(25(4)24-19)17-8-6-16(7-9-17)15(2)3/h6-9,14-15,18H,5,10-13H2,1-4H3,(H,23,27).
What are the key properties of ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 110336491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).