N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide

C19H29N3O — CID 124828152

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1n[nH]c2c1CCCCCC2)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H29N3O/c1-12(16-11-13-8-9-14(16)10-13)20-19(23)18-15-6-4-2-3-5-7-17(15)21-22-18/h12-14,16H,2-11H2,1H3,(H,20,23)(H,21,22)/t12-,13-,14-,16+/m0/s1
InChIKeyDBSJVCSOXDFVEP-RZLSGREXSA-N
MW315.46 g/mol
LogP3.62
Rot. Bonds3

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide (PubChem CID 124828152) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
PubChem CID124828152
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1n[nH]c2c1CCCCCC2)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H29N3O/c1-12(16-11-13-8-9-14(16)10-13)20-19(23)18-15-6-4-2-3-5-7-17(15)21-22-18/h12-14,16H,2-11H2,1H3,(H,20,23)(H,21,22)/t12-,13-,14-,16+/m0/s1
InChIKeyDBSJVCSOXDFVEP-RZLSGREXSA-N
XLogP3.62
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide with MolForge

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Related Compounds

3-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1H-pyrazole-5-carboxamide
CID 64524412
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 124852516
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]pyridine-4-carboxamide
CID 98104808
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 129429156
N-[2-cyclopropyl-2-[[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 167891982
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 98126823
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 98219100
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1,5-dimethylpyrazole-3-carboxamide
CID 98219958
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514501
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98332874
N-(2-methylpropyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388801
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide (CID 124828152) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide is C[C@H](NC(=O)c1n[nH]c2c1CCCCCC2)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The InChIKey is DBSJVCSOXDFVEP-RZLSGREXSA-N. The full InChI is InChI=1S/C19H29N3O/c1-12(16-11-13-8-9-14(16)10-13)20-19(23)18-15-6-4-2-3-5-7-17(15)21-22-18/h12-14,16H,2-11H2,1H3,(H,20,23)(H,21,22)/t12-,13-,14-,16+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide has a molecular weight of 315.46 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 124828152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).