tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C27H30Cl2N4O3 — CID 46281514

IUPACtert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1c(Cl)cccc1-n1ncc(C(=O)Nc2cccc(Cl)c2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H30Cl2N4O3/c1-17-22(29)9-6-10-23(17)33-24(18-11-13-32(14-12-18)26(35)36-27(2,3)4)21(16-30-33)25(34)31-20-8-5-7-19(28)15-20/h5-10,15-16,18H,11-14H2,1-4H3,(H,31,34)
InChIKeyPGUILLOYVZZJNR-UHFFFAOYSA-N
MW529.47 g/mol
LogP6.85
Rot. Bonds4

About tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281514) has the molecular formula C27H30Cl2N4O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281514
Molecular FormulaC27H30Cl2N4O3
Molecular Weight529.47 g/mol
Exact Mass528.17
IUPAC Nametert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1c(Cl)cccc1-n1ncc(C(=O)Nc2cccc(Cl)c2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H30Cl2N4O3/c1-17-22(29)9-6-10-23(17)33-24(18-11-13-32(14-12-18)26(35)36-27(2,3)4)21(16-30-33)25(34)31-20-8-5-7-19(28)15-20/h5-10,15-16,18H,11-14H2,1-4H3,(H,31,34)
InChIKeyPGUILLOYVZZJNR-UHFFFAOYSA-N
XLogP6.85
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[(3-chloro-4-methoxyphenyl)carbamoyl]-1-(3-chloro-2-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350654
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-(3-chloro-2-methylphenyl)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281528
tert-butyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350660
tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281080
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-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281345
1-(3-chloro-2-methylphenyl)-N-(3-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20953814
tert-butyl 4-[1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256710
tert-butyl 4-[1-(3-chlorophenyl)-4-(2-pyrrolidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280505

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46281514) is tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2cccc(Cl)c2)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is PGUILLOYVZZJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3/c1-17-22(29)9-6-10-23(17)33-24(18-11-13-32(14-12-18)26(35)36-27(2,3)4)21(16-30-33)25(34)31-20-8-5-7-19(28)15-20/h5-10,15-16,18H,11-14H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 529.47 g/mol, XLogP of 6.85, 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-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).