N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide

C17H27N3O — CID 146043233

IUPACN-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1ncc(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)c1C
InChIInChI=1S/C17H27N3O/c1-3-9-20-12(2)16(11-19-20)17(21)18-10-14-8-7-13-5-4-6-15(13)14/h11,13-15H,3-10H2,1-2H3,(H,18,21)/t13-,14+,15-/m0/s1
InChIKeyXLHVXXXHFYBDTQ-ZNMIVQPWSA-N
MW289.42 g/mol
LogP3.16
Rot. Bonds5

About N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide

N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide (PubChem CID 146043233) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide
PubChem CID146043233
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1ncc(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)c1C
InChIInChI=1S/C17H27N3O/c1-3-9-20-12(2)16(11-19-20)17(21)18-10-14-8-7-13-5-4-6-15(13)14/h11,13-15H,3-10H2,1-2H3,(H,18,21)/t13-,14+,15-/m0/s1
InChIKeyXLHVXXXHFYBDTQ-ZNMIVQPWSA-N
XLogP3.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide with MolForge

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Related Compounds

N-(2-aminoethyl)-5-methyl-1-propylpyrazole-4-carboxamide
CID 19621017
5-cyclopropyl-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-propylpyrazole-4-carboxamide
CID 126813188
N-[(1S,5S,6S,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 91793747
(2R)-2-methyl-3-[(5-methyl-1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 97283275
5-methyl-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-1-propylpyrazole-4-carboxamide
CID 45221264
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 98078761
5-methyl-N-[2-[(2R)-4-methylmorpholin-2-yl]ethyl]-1-propylpyrazole-4-carboxamide
CID 95188653
N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 72868574
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 72887191
3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 156604623
N-[(1,1-dioxothiolan-2-yl)methyl]-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide
CID 126807133
N-[1-(3,5-difluorophenyl)cyclopropyl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 77090380

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide?
The IUPAC name of N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide (CID 146043233) is N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide is CCCn1ncc(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)c1C.
What is the InChIKey of N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide?
The InChIKey is XLHVXXXHFYBDTQ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-9-20-12(2)16(11-19-20)17(21)18-10-14-8-7-13-5-4-6-15(13)14/h11,13-15H,3-10H2,1-2H3,(H,18,21)/t13-,14+,15-/m0/s1.
What are the key properties of N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide?
N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide has a molecular weight of 289.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-5-methyl-1-propylpyrazole-4-carboxamide is sourced from PubChem (CID 146043233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).