tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate

C25H29N5O4 — CID 142482773

IUPACtert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)N2CC3CC(Oc4ccccc4-n4cccn4)CC3C2)n1
InChIInChI=1S/C25H29N5O4/c1-25(2,3)34-23(31)20-9-12-30(27-20)24(32)28-15-17-13-19(14-18(17)16-28)33-22-8-5-4-7-21(22)29-11-6-10-26-29/h4-12,17-19H,13-16H2,1-3H3
InChIKeyNVBLWVUOEBXCCE-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate

tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate (PubChem CID 142482773) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
PubChem CID142482773
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Nametert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)N2CC3CC(Oc4ccccc4-n4cccn4)CC3C2)n1
InChIInChI=1S/C25H29N5O4/c1-25(2,3)34-23(31)20-9-12-30(27-20)24(32)28-15-17-13-19(14-18(17)16-28)33-22-8-5-4-7-21(22)29-11-6-10-26-29/h4-12,17-19H,13-16H2,1-3H3
InChIKeyNVBLWVUOEBXCCE-UHFFFAOYSA-N
XLogP3.78
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
The IUPAC name of tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate (CID 142482773) is tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate is CC(C)(C)OC(=O)c1ccn(C(=O)N2CC3CC(Oc4ccccc4-n4cccn4)CC3C2)n1.
What is the InChIKey of tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
The InChIKey is NVBLWVUOEBXCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-25(2,3)34-23(31)20-9-12-30(27-20)24(32)28-15-17-13-19(14-18(17)16-28)33-22-8-5-4-7-21(22)29-11-6-10-26-29/h4-12,17-19H,13-16H2,1-3H3.
What are the key properties of tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate is sourced from PubChem (CID 142482773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).