(5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate

C14H19N3O3 — CID 91652118

IUPAC(5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
SMILESO=C1CC(COC(=O)c2n[nH]c3c2CCCCC3)CN1
InChIInChI=1S/C14H19N3O3/c18-12-6-9(7-15-12)8-20-14(19)13-10-4-2-1-3-5-11(10)16-17-13/h9H,1-8H2,(H,15,18)(H,16,17)
InChIKeyRPVKTUZOMMHUEQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.97
Rot. Bonds3

About (5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate

(5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate (PubChem CID 91652118) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name(5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
PubChem CID91652118
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
SMILESO=C1CC(COC(=O)c2n[nH]c3c2CCCCC3)CN1
InChIInChI=1S/C14H19N3O3/c18-12-6-9(7-15-12)8-20-14(19)13-10-4-2-1-3-5-11(10)16-17-13/h9H,1-8H2,(H,15,18)(H,16,17)
InChIKeyRPVKTUZOMMHUEQ-UHFFFAOYSA-N
XLogP0.97
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate with MolForge

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Related Compounds

[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylate
CID 96519661
3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
CID 91652121
[(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate
CID 99581985
ethyl 5-amino-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 23005640
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
CID 154804952
N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 166414899
(3-aminopyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 112708550
N-iodo-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 170232622
[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
CID 154754246
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110888333
4-[3-[(5-oxopyrrolidin-3-yl)methoxycarbonyl]phenoxy]benzoic acid
CID 118454626
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777

Frequently Asked Questions

What is the IUPAC name of (5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The IUPAC name of (5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate (CID 91652118) is (5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate.
What is the SMILES notation for (5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The canonical SMILES for (5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate is O=C1CC(COC(=O)c2n[nH]c3c2CCCCC3)CN1.
What is the InChIKey of (5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The InChIKey is RPVKTUZOMMHUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-12-6-9(7-15-12)8-20-14(19)13-10-4-2-1-3-5-11(10)16-17-13/h9H,1-8H2,(H,15,18)(H,16,17).
What are the key properties of (5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
(5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 91652118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).