1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone

C20H27N5O3 — CID 159823154

IUPAC1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone
SMILESCC(=O)c1ccccn1.COC(OC)N(C)C.c1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C8H7N3.C7H7NO.C5H13NO2/c1-2-5-9-7(3-1)8-4-6-10-11-8;1-6(9)7-4-2-3-5-8-7;1-6(2)5(7-3)8-4/h1-6H,(H,10,11);2-5H,1H3;5H,1-4H3
InChIKeyNMMOLTHLGCMTKC-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.88
Rot. Bonds5

About 1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone

1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone (PubChem CID 159823154) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone.

Molecular Properties

Compound Name1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone
PubChem CID159823154
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone
SMILESCC(=O)c1ccccn1.COC(OC)N(C)C.c1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C8H7N3.C7H7NO.C5H13NO2/c1-2-5-9-7(3-1)8-4-6-10-11-8;1-6(9)7-4-2-3-5-8-7;1-6(2)5(7-3)8-4/h1-6H,(H,10,11);2-5H,1H3;5H,1-4H3
InChIKeyNMMOLTHLGCMTKC-UHFFFAOYSA-N
XLogP2.88
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone?
The IUPAC name of 1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone (CID 159823154) is 1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone.
What is the SMILES notation for 1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone?
The canonical SMILES for 1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone is CC(=O)c1ccccn1.COC(OC)N(C)C.c1ccc(-c2ccn[nH]2)nc1.
What is the InChIKey of 1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone?
The InChIKey is NMMOLTHLGCMTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3.C7H7NO.C5H13NO2/c1-2-5-9-7(3-1)8-4-6-10-11-8;1-6(9)7-4-2-3-5-8-7;1-6(2)5(7-3)8-4/h1-6H,(H,10,11);2-5H,1H3;5H,1-4H3.
What are the key properties of 1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone?
1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone has a molecular weight of 385.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-N,N-dimethylmethanamine;2-(1H-pyrazol-5-yl)pyridine;1-pyridin-2-ylethanone is sourced from PubChem (CID 159823154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).