(4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide

C15H23N5O2 — CID 97346303

IUPAC(4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
SMILESO=C(NCCNC(=O)N1CCC[C@H]2CCC[C@H]21)c1ccn[nH]1
InChIInChI=1S/C15H23N5O2/c21-14(12-6-7-18-19-12)16-8-9-17-15(22)20-10-2-4-11-3-1-5-13(11)20/h6-7,11,13H,1-5,8-10H2,(H,16,21)(H,17,22)(H,18,19)/t11-,13-/m1/s1
InChIKeyFWJVCRDGYNTHMF-DGCLKSJQSA-N
MW305.38 g/mol
LogP1.11
Rot. Bonds4

About (4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide

(4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide (PubChem CID 97346303) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide.

Molecular Properties

Compound Name(4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
PubChem CID97346303
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name(4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
SMILESO=C(NCCNC(=O)N1CCC[C@H]2CCC[C@H]21)c1ccn[nH]1
InChIInChI=1S/C15H23N5O2/c21-14(12-6-7-18-19-12)16-8-9-17-15(22)20-10-2-4-11-3-1-5-13(11)20/h6-7,11,13H,1-5,8-10H2,(H,16,21)(H,17,22)(H,18,19)/t11-,13-/m1/s1
InChIKeyFWJVCRDGYNTHMF-DGCLKSJQSA-N
XLogP1.11
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide
CID 97402525
N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
CID 580065
1H-Pyrazole-3-carboxylic acid (methyl)(1,2,2,6,6-pentamethylpiperidin-4-yl)amide
CID 672567
N-[3-(2-methylpiperidin-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 53524109
2-methyl-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]piperidine-1-carboxamide
CID 86785517
N-Methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)-1H-pyrazole-3-carboxamide
CID 686755
N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
CID 1204953
N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1H-pyrazole-5-carboxamide
CID 99823462
N-[2-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl]-1H-pyrazole-5-carboxamide
CID 121523396
N-[2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl]-1H-pyrazole-5-carboxamide
CID 129381592
N-[2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl]-1H-pyrazole-5-carboxamide
CID 129381593
N-[2-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]ethyl]-1H-pyrazole-5-carboxamide
CID 129381594

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The IUPAC name of (4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide (CID 97346303) is (4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide.
What is the SMILES notation for (4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The canonical SMILES for (4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide is O=C(NCCNC(=O)N1CCC[C@H]2CCC[C@H]21)c1ccn[nH]1.
What is the InChIKey of (4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The InChIKey is FWJVCRDGYNTHMF-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H23N5O2/c21-14(12-6-7-18-19-12)16-8-9-17-15(22)20-10-2-4-11-3-1-5-13(11)20/h6-7,11,13H,1-5,8-10H2,(H,16,21)(H,17,22)(H,18,19)/t11-,13-/m1/s1.
What are the key properties of (4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
(4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide is sourced from PubChem (CID 97346303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).