tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

C25H31N5O3 — CID 56539191

IUPACtert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)NCc2ccccc2-n2cccn2)CC1
InChIInChI=1S/C25H31N5O3/c1-25(2,3)33-24(32)28-16-11-20(12-17-28)29-14-6-10-22(29)23(31)26-18-19-8-4-5-9-21(19)30-15-7-13-27-30/h4-10,13-15,20H,11-12,16-18H2,1-3H3,(H,26,31)
InChIKeyMCZUPODPAVWVBR-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 56539191) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID56539191
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nametert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)NCc2ccccc2-n2cccn2)CC1
InChIInChI=1S/C25H31N5O3/c1-25(2,3)33-24(32)28-16-11-20(12-17-28)29-14-6-10-22(29)23(31)26-18-19-8-4-5-9-21(19)30-15-7-13-27-30/h4-10,13-15,20H,11-12,16-18H2,1-3H3,(H,26,31)
InChIKeyMCZUPODPAVWVBR-UHFFFAOYSA-N
XLogP4.18
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (CID 56539191) is tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)NCc2ccccc2-n2cccn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is MCZUPODPAVWVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-25(2,3)33-24(32)28-16-11-20(12-17-28)29-14-6-10-22(29)23(31)26-18-19-8-4-5-9-21(19)30-15-7-13-27-30/h4-10,13-15,20H,11-12,16-18H2,1-3H3,(H,26,31).
What are the key properties of tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 449.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56539191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).