3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine

C16H29N3O — CID 62719507

IUPAC3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1cnn(C2CCCCCC2)c1
InChIInChI=1S/C16H29N3O/c1-20-12-11-17-10-6-7-15-13-18-19(14-15)16-8-4-2-3-5-9-16/h13-14,16-17H,2-12H2,1H3
InChIKeyJOPGBKLZQDEMQN-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.95
Rot. Bonds8

About 3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine

3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine (PubChem CID 62719507) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine
PubChem CID62719507
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1cnn(C2CCCCCC2)c1
InChIInChI=1S/C16H29N3O/c1-20-12-11-17-10-6-7-15-13-18-19(14-15)16-8-4-2-3-5-9-16/h13-14,16-17H,2-12H2,1H3
InChIKeyJOPGBKLZQDEMQN-UHFFFAOYSA-N
XLogP2.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine (CID 62719507) is 3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine is COCCNCCCc1cnn(C2CCCCCC2)c1.
What is the InChIKey of 3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is JOPGBKLZQDEMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-20-12-11-17-10-6-7-15-13-18-19(14-15)16-8-4-2-3-5-9-16/h13-14,16-17H,2-12H2,1H3.
What are the key properties of 3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine?
3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 279.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cycloheptylpyrazol-4-yl)-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 62719507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).