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

C25H28ClN5O3 — CID 46281080

IUPACtert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3cccnc3)cnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClN5O3/c1-25(2,3)34-24(33)30-13-10-17(11-14-30)22-21(23(32)29-19-5-4-12-27-15-19)16-28-31(22)20-8-6-18(26)7-9-20/h4-9,12,15-17H,10-11,13-14H2,1-3H3,(H,29,32)
InChIKeyLGUYKCSNCROEKK-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.29
Rot. Bonds4

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

tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281080) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281080
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3cccnc3)cnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClN5O3/c1-25(2,3)34-24(33)30-13-10-17(11-14-30)22-21(23(32)29-19-5-4-12-27-15-19)16-28-31(22)20-8-6-18(26)7-9-20/h4-9,12,15-17H,10-11,13-14H2,1-3H3,(H,29,32)
InChIKeyLGUYKCSNCROEKK-UHFFFAOYSA-N
XLogP5.29
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(4-chlorophenyl)-4-(pyridin-2-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281099
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-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256691
tert-butyl 4-[4-[(5-chloro-2-methoxyphenyl)carbamoyl]-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350696
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-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184
tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46253466
tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281029
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-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281080) is tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3cccnc3)cnn2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is LGUYKCSNCROEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-25(2,3)34-24(33)30-13-10-17(11-14-30)22-21(23(32)29-19-5-4-12-27-15-19)16-28-31(22)20-8-6-18(26)7-9-20/h4-9,12,15-17H,10-11,13-14H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-3-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).