tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate

C23H30N6O3 — CID 89473704

IUPACtert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(CC#N)n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C23H30N6O3/c1-16-14-28(21(31)32-22(2,3)4)13-11-23(16,10-12-24)29-15-18(19(25)30)20(27-29)26-17-8-6-5-7-9-17/h5-9,15-16H,10-11,13-14H2,1-4H3,(H2,25,30)(H,26,27)/t16-,23-/m0/s1
InChIKeyXWXHSFOAONFVCQ-HJPURHCSSA-N
MW438.53 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate

tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate (PubChem CID 89473704) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate
PubChem CID89473704
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Nametert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(CC#N)n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C23H30N6O3/c1-16-14-28(21(31)32-22(2,3)4)13-11-23(16,10-12-24)29-15-18(19(25)30)20(27-29)26-17-8-6-5-7-9-17/h5-9,15-16H,10-11,13-14H2,1-4H3,(H2,25,30)(H,26,27)/t16-,23-/m0/s1
InChIKeyXWXHSFOAONFVCQ-HJPURHCSSA-N
XLogP3.61
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
tert-butyl 4-[4-carbamoyl-3-[4-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253
tert-butyl 4-[4-carbamoyl-3-[3-(2-fluorophenyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473514
tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473490
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate
CID 90348880
tert-butyl (3R,4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate
CID 90344028
tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473488
1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 86729413
3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462533

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate (CID 89473704) is tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(CC#N)n1cc(C(N)=O)c(Nc2ccccc2)n1.
What is the InChIKey of tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate?
The InChIKey is XWXHSFOAONFVCQ-HJPURHCSSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-16-14-28(21(31)32-22(2,3)4)13-11-23(16,10-12-24)29-15-18(19(25)30)20(27-29)26-17-8-6-5-7-9-17/h5-9,15-16H,10-11,13-14H2,1-4H3,(H2,25,30)(H,26,27)/t16-,23-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 89473704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).