tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C24H32N6O4 — CID 71536508

IUPACtert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C24H32N6O4/c1-16(31)17-5-7-18(8-6-17)27-21-19(20(26)32)15-30(28-21)24(9-12-25)10-13-29(14-11-24)22(33)34-23(2,3)4/h5-8,15-16,31H,9-11,13-14H2,1-4H3,(H2,26,32)(H,27,28)
InChIKeyCRIZLWMYUHXIQR-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.42
Rot. Bonds6

About tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71536508) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71536508
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C24H32N6O4/c1-16(31)17-5-7-18(8-6-17)27-21-19(20(26)32)15-30(28-21)24(9-12-25)10-13-29(14-11-24)22(33)34-23(2,3)4/h5-8,15-16,31H,9-11,13-14H2,1-4H3,(H2,26,32)(H,27,28)
InChIKeyCRIZLWMYUHXIQR-UHFFFAOYSA-N
XLogP3.42
TPSA146.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89470730
1-[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89471497
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506860
tert-Butyl 4-[4-carbamoyl-3-(phenylamino)-1H-pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536247
Tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
Tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536251
Tert-butyl 4-[4-carbamoyl-3-(4-cyanoanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536252
Tert-butyl 4-[4-carbamoyl-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536509
Tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536510
1-[4-(Cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537649
2,2,2-Trifluoroethyl 4-(4-carbamoyl-3-(6-(2-hydroxypropan-2-yl)pyridin-3-ylamino)-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729376
[4-({1-[1-(tert-Butoxycarbonyl)-4-(cyanomethyl)piperidin-4-yl]-4-carbamoyl-1H-pyrazol-3-yl}amino)phenyl]acetic acid
CID 86729388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71536508) is tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is CRIZLWMYUHXIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-16(31)17-5-7-18(8-6-17)27-21-19(20(26)32)15-30(28-21)24(9-12-25)10-13-29(14-11-24)22(33)34-23(2,3)4/h5-8,15-16,31H,9-11,13-14H2,1-4H3,(H2,26,32)(H,27,28).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71536508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).