N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

C16H25N3O — CID 70764072

IUPACN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H25N3O/c1-10-13(11(2)19-18-10)7-9-16(20)17-15-8-6-12-4-3-5-14(12)15/h12,14-15H,3-9H2,1-2H3,(H,17,20)(H,18,19)/t12-,14-,15-/m0/s1
InChIKeyROINAFSLTXHVGQ-QEJZJMRPSA-N
MW275.40 g/mol
LogP2.65
Rot. Bonds4

About N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide (PubChem CID 70764072) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
PubChem CID70764072
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H25N3O/c1-10-13(11(2)19-18-10)7-9-16(20)17-15-8-6-12-4-3-5-14(12)15/h12,14-15H,3-9H2,1-2H3,(H,17,20)(H,18,19)/t12-,14-,15-/m0/s1
InChIKeyROINAFSLTXHVGQ-QEJZJMRPSA-N
XLogP2.65
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide (CID 70764072) is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The canonical SMILES for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide is Cc1n[nH]c(C)c1CCC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The InChIKey is ROINAFSLTXHVGQ-QEJZJMRPSA-N. The full InChI is InChI=1S/C16H25N3O/c1-10-13(11(2)19-18-10)7-9-16(20)17-15-8-6-12-4-3-5-14(12)15/h12,14-15H,3-9H2,1-2H3,(H,17,20)(H,18,19)/t12-,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]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide has a molecular weight of 275.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 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]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide is sourced from PubChem (CID 70764072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).