ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate

C20H30N6O3 — CID 4575816

IUPACethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(Cc2nccn2C)C(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C20H30N6O3/c1-6-29-20(28)25-10-7-16(8-11-25)26(13-17-21-9-12-23(17)4)19(27)18-14(2)22-24(5)15(18)3/h9,12,16H,6-8,10-11,13H2,1-5H3
InChIKeyVUXCHGCRIAGPPX-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.03
Rot. Bonds5

About ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate

ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 4575816) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate
PubChem CID4575816
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Nameethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(Cc2nccn2C)C(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C20H30N6O3/c1-6-29-20(28)25-10-7-16(8-11-25)26(13-17-21-9-12-23(17)4)19(27)18-14(2)22-24(5)15(18)3/h9,12,16H,6-8,10-11,13H2,1-5H3
InChIKeyVUXCHGCRIAGPPX-UHFFFAOYSA-N
XLogP2.03
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate (CID 4575816) is ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(Cc2nccn2C)C(=O)c2c(C)nn(C)c2C)CC1.
What is the InChIKey of ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is VUXCHGCRIAGPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-6-29-20(28)25-10-7-16(8-11-25)26(13-17-21-9-12-23(17)4)19(27)18-14(2)22-24(5)15(18)3/h9,12,16H,6-8,10-11,13H2,1-5H3.
What are the key properties of ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate?
ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 4575816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).