tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C19H27N5O5 — CID 158530588

IUPACtert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(C(=O)OC(C)(C)C)CC2)cc1C(N)=O
InChIInChI=1S/C19H27N5O5/c1-18(2,3)29-17(27)23-9-6-19(5-8-20,7-10-23)24-12-13(16(21)26)14(22-24)11-15(25)28-4/h12H,5-7,9-11H2,1-4H3,(H2,21,26)
InChIKeyVMABSSMBJOSNOV-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.34
Rot. Bonds5

About tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 158530588) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID158530588
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Nametert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(C(=O)OC(C)(C)C)CC2)cc1C(N)=O
InChIInChI=1S/C19H27N5O5/c1-18(2,3)29-17(27)23-9-6-19(5-8-20,7-10-23)24-12-13(16(21)26)14(22-24)11-15(25)28-4/h12H,5-7,9-11H2,1-4H3,(H2,21,26)
InChIKeyVMABSSMBJOSNOV-UHFFFAOYSA-N
XLogP1.34
TPSA140.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

Methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]acetate
CID 157710988
Ethyl 1-(1-tert-butyl-5-propan-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 24712308
Cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 148501522
ethyl (3R)-1-(1-tert-butyl-5-propan-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 8069247
ethyl (3S)-1-(1-tert-butyl-5-propan-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 8069248
ethyl (3S)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 8074095
ethyl (3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 8074096
ethyl (3R)-1-(1-methyl-5-propan-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 8074535
ethyl (3S)-1-(1-methyl-5-propan-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 8074536
Ethyl 1-(1-methyl-5-propan-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 24712296
Ethyl 1-(1-tert-butyl-5-propylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 42818048
Ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 42818339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 158530588) is tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is COC(=O)Cc1nn(C2(CC#N)CCN(C(=O)OC(C)(C)C)CC2)cc1C(N)=O.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is VMABSSMBJOSNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-18(2,3)29-17(27)23-9-6-19(5-8-20,7-10-23)24-12-13(16(21)26)14(22-24)11-15(25)28-4/h12H,5-7,9-11H2,1-4H3,(H2,21,26).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-(2-methoxy-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 158530588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).