N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride

C13H21ClN4O2 — CID 155850689

IUPACN-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride
SMILESCl.Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CNCC[C@@H]32)cn1
InChIInChI=1S/C13H20N4O2.ClH/c1-17-7-9(5-16-17)13(18)15-6-12-11-2-3-14-4-10(11)8-19-12;/h5,7,10-12,14H,2-4,6,8H2,1H3,(H,15,18);1H/t10-,11-,12+;/m0./s1
InChIKeyOUSJLZSZIQLGER-AHBISNNASA-N
MW300.79 g/mol
LogP0.20
Rot. Bonds3

About N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride

N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride (PubChem CID 155850689) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride
PubChem CID155850689
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC NameN-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride
SMILESCl.Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CNCC[C@@H]32)cn1
InChIInChI=1S/C13H20N4O2.ClH/c1-17-7-9(5-16-17)13(18)15-6-12-11-2-3-14-4-10(11)8-19-12;/h5,7,10-12,14H,2-4,6,8H2,1H3,(H,15,18);1H/t10-,11-,12+;/m0./s1
InChIKeyOUSJLZSZIQLGER-AHBISNNASA-N
XLogP0.20
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride (CID 155850689) is N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride is Cl.Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CNCC[C@@H]32)cn1.
What is the InChIKey of N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is OUSJLZSZIQLGER-AHBISNNASA-N. The full InChI is InChI=1S/C13H20N4O2.ClH/c1-17-7-9(5-16-17)13(18)15-6-12-11-2-3-14-4-10(11)8-19-12;/h5,7,10-12,14H,2-4,6,8H2,1H3,(H,15,18);1H/t10-,11-,12+;/m0./s1.
What are the key properties of N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride?
N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 155850689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).