tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C28H33ClN4O3 — CID 46256691

IUPACtert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(C)c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C28H33ClN4O3/c1-18-6-7-19(2)24(16-18)31-26(34)23-17-30-33(22-10-8-21(29)9-11-22)25(23)20-12-14-32(15-13-20)27(35)36-28(3,4)5/h6-11,16-17,20H,12-15H2,1-5H3,(H,31,34)
InChIKeyRVQOHHOZJBZIQQ-UHFFFAOYSA-N
MW509.05 g/mol
LogP6.51
Rot. Bonds4

About tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46256691) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46256691
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(C)c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C28H33ClN4O3/c1-18-6-7-19(2)24(16-18)31-26(34)23-17-30-33(22-10-8-21(29)9-11-22)25(23)20-12-14-32(15-13-20)27(35)36-28(3,4)5/h6-11,16-17,20H,12-15H2,1-5H3,(H,31,34)
InChIKeyRVQOHHOZJBZIQQ-UHFFFAOYSA-N
XLogP6.51
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,4-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256692
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256639
tert-butyl 4-[4-[(2-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281444
tert-butyl 4-[4-[(5-chloro-2-methoxyphenyl)carbamoyl]-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350696
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280948
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46350685
tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-2-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281099
tert-butyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350660
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280998
tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281080
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 98283377
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46256691) is tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is Cc1ccc(C)c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is RVQOHHOZJBZIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-18-6-7-19(2)24(16-18)31-26(34)23-17-30-33(22-10-8-21(29)9-11-22)25(23)20-12-14-32(15-13-20)27(35)36-28(3,4)5/h6-11,16-17,20H,12-15H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 509.05 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46256691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).