N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H20N4O — CID 99992806

IUPACN-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOCCn1cc(NC2=NCCCCC2)cn1
InChIInChI=1S/C12H20N4O/c1-17-8-7-16-10-11(9-14-16)15-12-5-3-2-4-6-13-12/h9-10H,2-8H2,1H3,(H,13,15)
InChIKeyCPUMWTWSUPKVEP-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.91
Rot. Bonds4

About N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 99992806) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID99992806
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC NameN-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOCCn1cc(NC2=NCCCCC2)cn1
InChIInChI=1S/C12H20N4O/c1-17-8-7-16-10-11(9-14-16)15-12-5-3-2-4-6-13-12/h9-10H,2-8H2,1H3,(H,13,15)
InChIKeyCPUMWTWSUPKVEP-UHFFFAOYSA-N
XLogP1.91
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 99992806) is N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is COCCn1cc(NC2=NCCCCC2)cn1.
What is the InChIKey of N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is CPUMWTWSUPKVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-17-8-7-16-10-11(9-14-16)15-12-5-3-2-4-6-13-12/h9-10H,2-8H2,1H3,(H,13,15).
What are the key properties of N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 236.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 99992806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).