3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine

C21H39N3 — CID 175169660

IUPAC3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine
SMILESCCCCCCCCC(C)c1c(CC)nn2c1C(N)CC2C(C)C
InChIInChI=1S/C21H39N3/c1-6-8-9-10-11-12-13-16(5)20-18(7-2)23-24-19(15(3)4)14-17(22)21(20)24/h15-17,19H,6-14,22H2,1-5H3
InChIKeyAQBJOBQEUNMPKP-UHFFFAOYSA-N
MW333.56 g/mol
LogP5.90
Rot. Bonds10

About 3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine

3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine (PubChem CID 175169660) has the molecular formula C21H39N3 and a molecular weight of 333.56 g/mol. Its IUPAC name is 3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine.

Molecular Properties

Compound Name3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine
PubChem CID175169660
Molecular FormulaC21H39N3
Molecular Weight333.56 g/mol
Exact Mass333.31
IUPAC Name3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine
SMILESCCCCCCCCC(C)c1c(CC)nn2c1C(N)CC2C(C)C
InChIInChI=1S/C21H39N3/c1-6-8-9-10-11-12-13-16(5)20-18(7-2)23-24-19(15(3)4)14-17(22)21(20)24/h15-17,19H,6-14,22H2,1-5H3
InChIKeyAQBJOBQEUNMPKP-UHFFFAOYSA-N
XLogP5.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine?
The IUPAC name of 3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine (CID 175169660) is 3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine.
What is the SMILES notation for 3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine?
The canonical SMILES for 3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine is CCCCCCCCC(C)c1c(CC)nn2c1C(N)CC2C(C)C.
What is the InChIKey of 3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine?
The InChIKey is AQBJOBQEUNMPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3/c1-6-8-9-10-11-12-13-16(5)20-18(7-2)23-24-19(15(3)4)14-17(22)21(20)24/h15-17,19H,6-14,22H2,1-5H3.
What are the key properties of 3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine?
3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine has a molecular weight of 333.56 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decan-2-yl-2-ethyl-6-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-amine is sourced from PubChem (CID 175169660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).