tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate

C21H26N6O3 — CID 90348880

IUPACtert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C#N)C(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)26-10-9-14(11-22)17(13-26)27-12-16(18(23)28)19(25-27)24-15-7-5-4-6-8-15/h4-8,12,14,17H,9-10,13H2,1-3H3,(H2,23,28)(H,24,25)/t14-,17?/m1/s1
InChIKeyVMUUVRBLADBFPC-XPCCGILXSA-N
MW410.48 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate

tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate (PubChem CID 90348880) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate
PubChem CID90348880
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Nametert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C#N)C(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)26-10-9-14(11-22)17(13-26)27-12-16(18(23)28)19(25-27)24-15-7-5-4-6-8-15/h4-8,12,14,17H,9-10,13H2,1-3H3,(H2,23,28)(H,24,25)/t14-,17?/m1/s1
InChIKeyVMUUVRBLADBFPC-XPCCGILXSA-N
XLogP3.05
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R,4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate
CID 90344028
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate
CID 89464552
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
2-methylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343781
(3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid
CID 121480566
1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343347
1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343660
3-anilino-1-[(1S,2S,5S)-2-cyano-5-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471374
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide
CID 89464668

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate (CID 90348880) is tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C#N)C(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1.
What is the InChIKey of tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate?
The InChIKey is VMUUVRBLADBFPC-XPCCGILXSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)26-10-9-14(11-22)17(13-26)27-12-16(18(23)28)19(25-27)24-15-7-5-4-6-8-15/h4-8,12,14,17H,9-10,13H2,1-3H3,(H2,23,28)(H,24,25)/t14-,17?/m1/s1.
What are the key properties of tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate?
tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 90348880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).