N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide

C17H25ClN4O2 — CID 91927478

IUPACN-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)N(C)C[C@@]23CCC[C@H]2N(C)C(=O)CC3)n1
InChIInChI=1S/C17H25ClN4O2/c1-4-22-10-12(18)15(19-22)16(24)20(2)11-17-8-5-6-13(17)21(3)14(23)7-9-17/h10,13H,4-9,11H2,1-3H3/t13-,17+/m1/s1
InChIKeySJGFHJPSDIKUGS-DYVFJYSZSA-N
MW352.87 g/mol
LogP2.42
Rot. Bonds4

About N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide

N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide (PubChem CID 91927478) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide
PubChem CID91927478
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC NameN-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)N(C)C[C@@]23CCC[C@H]2N(C)C(=O)CC3)n1
InChIInChI=1S/C17H25ClN4O2/c1-4-22-10-12(18)15(19-22)16(24)20(2)11-17-8-5-6-13(17)21(3)14(23)7-9-17/h10,13H,4-9,11H2,1-3H3/t13-,17+/m1/s1
InChIKeySJGFHJPSDIKUGS-DYVFJYSZSA-N
XLogP2.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide (CID 91927478) is N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide is CCn1cc(Cl)c(C(=O)N(C)C[C@@]23CCC[C@H]2N(C)C(=O)CC3)n1.
What is the InChIKey of N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide?
The InChIKey is SJGFHJPSDIKUGS-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H25ClN4O2/c1-4-22-10-12(18)15(19-22)16(24)20(2)11-17-8-5-6-13(17)21(3)14(23)7-9-17/h10,13H,4-9,11H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide?
N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide has a molecular weight of 352.87 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-chloro-1-ethyl-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 91927478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).