tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

C27H31ClN4O3 — CID 46280948

IUPACtert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)Nc3cccc(Cl)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31ClN4O3/c1-18-8-10-22(11-9-18)32-24(19-12-14-31(15-13-19)26(34)35-27(2,3)4)23(17-29-32)25(33)30-21-7-5-6-20(28)16-21/h5-11,16-17,19H,12-15H2,1-4H3,(H,30,33)
InChIKeyUYLBYEPELHNACS-UHFFFAOYSA-N
MW495.02 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280948) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46280948
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Nametert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)Nc3cccc(Cl)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31ClN4O3/c1-18-8-10-22(11-9-18)32-24(19-12-14-31(15-13-19)26(34)35-27(2,3)4)23(17-29-32)25(33)30-21-7-5-6-20(28)16-21/h5-11,16-17,19H,12-15H2,1-4H3,(H,30,33)
InChIKeyUYLBYEPELHNACS-UHFFFAOYSA-N
XLogP6.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(4-chlorophenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46350685
tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281514
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-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256691
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,4-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256692
tert-butyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350660
tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281029
tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281052
tert-butyl 4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280945
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46280948) is tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is Cc1ccc(-n2ncc(C(=O)Nc3cccc(Cl)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is UYLBYEPELHNACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-18-8-10-22(11-9-18)32-24(19-12-14-31(15-13-19)26(34)35-27(2,3)4)23(17-29-32)25(33)30-21-7-5-6-20(28)16-21/h5-11,16-17,19H,12-15H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 495.02 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).