tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate

C23H29Cl3N4O4 — CID 90155913

IUPACtert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCc1c(C2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccccc2)c1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C23H29Cl3N4O4/c1-15-18(16-10-12-29(13-11-16)21(32)34-22(2,3)4)28-30(17-8-6-5-7-9-17)19(15)27-20(31)33-14-23(24,25)26/h5-9,16H,10-14H2,1-4H3,(H,27,31)
InChIKeyVHLBNEBNEKEQFI-UHFFFAOYSA-N
MW531.87 g/mol
LogP6.21
Rot. Bonds4

About tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 90155913) has the molecular formula C23H29Cl3N4O4 and a molecular weight of 531.87 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID90155913
Molecular FormulaC23H29Cl3N4O4
Molecular Weight531.87 g/mol
Exact Mass530.13
IUPAC Nametert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCc1c(C2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccccc2)c1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C23H29Cl3N4O4/c1-15-18(16-10-12-29(13-11-16)21(32)34-22(2,3)4)28-30(17-8-6-5-7-9-17)19(15)27-20(31)33-14-23(24,25)26/h5-9,16H,10-14H2,1-4H3,(H,27,31)
InChIKeyVHLBNEBNEKEQFI-UHFFFAOYSA-N
XLogP6.21
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.87
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane
CID 177339560
2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate
CID 170135997
tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
CID 144629328
tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 122643880
tert-butyl 4-(3-phenylpyrazin-2-yl)piperidine-1-carboxylate
CID 58547634
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
4-[[(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)amino]methyl]benzamide
CID 71845529
N-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-2-(4-methoxyphenyl)-2-oxoacetamide
CID 75467763
N-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-(methoxymethyl)benzamide
CID 75467449
tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
CID 90156673
tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46350628
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate (CID 90155913) is tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate is Cc1c(C2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccccc2)c1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is VHLBNEBNEKEQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl3N4O4/c1-15-18(16-10-12-29(13-11-16)21(32)34-22(2,3)4)28-30(17-8-6-5-7-9-17)19(15)27-20(31)33-14-23(24,25)26/h5-9,16H,10-14H2,1-4H3,(H,27,31).
What are the key properties of tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 531.87 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90155913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).