tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate

C22H28N6O3 — CID 71536247

IUPACtert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C22H28N6O3/c1-21(2,3)31-20(30)27-13-10-22(9-12-23,11-14-27)28-15-17(18(24)29)19(26-28)25-16-7-5-4-6-8-16/h4-8,15H,9-11,13-14H2,1-3H3,(H2,24,29)(H,25,26)
InChIKeyPCROSTQQOVNSEZ-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71536247) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71536247
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Nametert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C22H28N6O3/c1-21(2,3)31-20(30)27-13-10-22(9-12-23,11-14-27)28-15-17(18(24)29)19(26-28)25-16-7-5-4-6-8-16/h4-8,15H,9-11,13-14H2,1-3H3,(H2,24,29)(H,25,26)
InChIKeyPCROSTQQOVNSEZ-UHFFFAOYSA-N
XLogP3.37
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
N-(4-acetamidophenyl)-2-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamide
CID 3242942
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524
1-[4-(Cyanomethyl)-1-(6-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534525
1-[4-(Cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534528
tert-Butyl 4-(4-carbamoyl-3-{[4-(methylsulfonyl)phenyl]amino}-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 71534822
Tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71535120
Tert-butyl 4-[4-carbamoyl-3-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71535413
tert-Butyl 4-{3-[(4-bromophenyl)amino]-4-carbamoyl-1H pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536246
tert-Butyl 4-{4-carbamoyl-3-[(2-fluoropyridin-4-yl)amino]-1H-pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate (CID 71536247) is tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is PCROSTQQOVNSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-21(2,3)31-20(30)27-13-10-22(9-12-23,11-14-27)28-15-17(18(24)29)19(26-28)25-16-7-5-4-6-8-16/h4-8,15H,9-11,13-14H2,1-3H3,(H2,24,29)(H,25,26).
What are the key properties of tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 424.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71536247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).