tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C29H36N4O6 — CID 46253466

IUPACtert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1cc(NC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C29H36N4O6/c1-29(2,3)39-28(35)32-14-12-19(13-15-32)25-22(18-30-33(25)21-10-8-7-9-11-21)27(34)31-20-16-23(36-4)26(38-6)24(17-20)37-5/h7-11,16-19H,12-15H2,1-6H3,(H,31,34)
InChIKeyKQGUPBAHJUVDPS-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.26
Rot. Bonds7

About tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46253466) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46253466
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC Nametert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1cc(NC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C29H36N4O6/c1-29(2,3)39-28(35)32-14-12-19(13-15-32)25-22(18-30-33(25)21-10-8-7-9-11-21)27(34)31-20-16-23(36-4)26(38-6)24(17-20)37-5/h7-11,16-19H,12-15H2,1-6H3,(H,31,34)
InChIKeyKQGUPBAHJUVDPS-UHFFFAOYSA-N
XLogP5.26
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46350628
tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281029
tert-butyl 4-[4-[(5-chloro-2-methoxyphenyl)carbamoyl]-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350696
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46350685
tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 122175656
tert-butyl 4-[4-[(3-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46281317
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280948
tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281415
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281080
tert-butyl 4-[1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256710

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46253466) is tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is COc1cc(NC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is KQGUPBAHJUVDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-29(2,3)39-28(35)32-14-12-19(13-15-32)25-22(18-30-33(25)21-10-8-7-9-11-21)27(34)31-20-16-23(36-4)26(38-6)24(17-20)37-5/h7-11,16-19H,12-15H2,1-6H3,(H,31,34).
What are the key properties of tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46253466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).