methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C13H17N3O3 — CID 129429529

IUPACmethyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1ccn[nH]1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)11-9-4-2-3-8(9)7-16(11)12(17)10-5-6-14-15-10/h5-6,8-9,11H,2-4,7H2,1H3,(H,14,15)/t8-,9-,11-/m0/s1
InChIKeyVJOUVVBIGIFTDL-QXEWZRGKSA-N
MW263.30 g/mol
LogP0.82
Rot. Bonds2

About methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 129429529) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID129429529
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1ccn[nH]1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)11-9-4-2-3-8(9)7-16(11)12(17)10-5-6-14-15-10/h5-6,8-9,11H,2-4,7H2,1H3,(H,14,15)/t8-,9-,11-/m0/s1
InChIKeyVJOUVVBIGIFTDL-QXEWZRGKSA-N
XLogP0.82
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890418
[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 79544381
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 81004208
[3-(methylamino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 63080160
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323
[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 95332333
N-(2,6-dimethylpiperidin-1-yl)-1H-pyrazole-5-carboxamide
CID 141156891
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
(3R,3aR,6aR)-2-(2-methoxy-6-methylpyridine-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129468204
2-(3-methylpyridine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891420
3,3-dimethyl-1-(1H-pyrazole-5-carbonyl)piperidine-2-carboxylic acid
CID 114085024

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 129429529) is methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1ccn[nH]1.
What is the InChIKey of methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is VJOUVVBIGIFTDL-QXEWZRGKSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-19-13(18)11-9-4-2-3-8(9)7-16(11)12(17)10-5-6-14-15-10/h5-6,8-9,11H,2-4,7H2,1H3,(H,14,15)/t8-,9-,11-/m0/s1.
What are the key properties of methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 129429529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).