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

C26H28BrFN4O3 — CID 46281415

IUPACtert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc(Br)cc3)cnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C26H28BrFN4O3/c1-26(2,3)35-25(34)31-13-11-17(12-14-31)23-22(24(33)30-20-9-7-18(27)8-10-20)16-29-32(23)21-6-4-5-19(28)15-21/h4-10,15-17H,11-14H2,1-3H3,(H,30,33)
InChIKeyRTLKQKFLBAFQFF-UHFFFAOYSA-N
MW543.44 g/mol
LogP6.14
Rot. Bonds4

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

tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281415) has the molecular formula C26H28BrFN4O3 and a molecular weight of 543.44 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281415
Molecular FormulaC26H28BrFN4O3
Molecular Weight543.44 g/mol
Exact Mass542.13
IUPAC Nametert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc(Br)cc3)cnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C26H28BrFN4O3/c1-26(2,3)35-25(34)31-13-11-17(12-14-31)23-22(24(33)30-20-9-7-18(27)8-10-20)16-29-32(23)21-6-4-5-19(28)15-21/h4-10,15-17H,11-14H2,1-3H3,(H,30,33)
InChIKeyRTLKQKFLBAFQFF-UHFFFAOYSA-N
XLogP6.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
N-(4-bromophenyl)-1-(3-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053375
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184
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-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281370
tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281052
tert-butyl 4-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281451
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46350685
tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281378
tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46253466
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-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281415) is tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc(Br)cc3)cnn2-c2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is RTLKQKFLBAFQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN4O3/c1-26(2,3)35-25(34)31-13-11-17(12-14-31)23-22(24(33)30-20-9-7-18(27)8-10-20)16-29-32(23)21-6-4-5-19(28)15-21/h4-10,15-17H,11-14H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 543.44 g/mol, XLogP of 6.14, 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-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).