5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile

C21H35N9 — CID 137158495

IUPAC5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile
SMILESCCCCCC(C)n1nc(C)c(/N=N/c2c(C#N)cnn2C(C)CCNCC)c1N
InChIInChI=1S/C21H35N9/c1-6-8-9-10-15(3)29-20(23)19(17(5)28-29)26-27-21-18(13-22)14-25-30(21)16(4)11-12-24-7-2/h14-16,24H,6-12,23H2,1-5H3/b27-26+
InChIKeyATWRWHRIHNOREO-CYYJNZCTSA-N
MW413.57 g/mol
LogP4.96
Rot. Bonds12

About 5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile

5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile (PubChem CID 137158495) has the molecular formula C21H35N9 and a molecular weight of 413.57 g/mol. Its IUPAC name is 5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile
PubChem CID137158495
Molecular FormulaC21H35N9
Molecular Weight413.57 g/mol
Exact Mass413.30
IUPAC Name5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile
SMILESCCCCCC(C)n1nc(C)c(/N=N/c2c(C#N)cnn2C(C)CCNCC)c1N
InChIInChI=1S/C21H35N9/c1-6-8-9-10-15(3)29-20(23)19(17(5)28-29)26-27-21-18(13-22)14-25-30(21)16(4)11-12-24-7-2/h14-16,24H,6-12,23H2,1-5H3/b27-26+
InChIKeyATWRWHRIHNOREO-CYYJNZCTSA-N
XLogP4.96
TPSA122.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile?
The IUPAC name of 5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile (CID 137158495) is 5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile is CCCCCC(C)n1nc(C)c(/N=N/c2c(C#N)cnn2C(C)CCNCC)c1N.
What is the InChIKey of 5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile?
The InChIKey is ATWRWHRIHNOREO-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H35N9/c1-6-8-9-10-15(3)29-20(23)19(17(5)28-29)26-27-21-18(13-22)14-25-30(21)16(4)11-12-24-7-2/h14-16,24H,6-12,23H2,1-5H3/b27-26+.
What are the key properties of 5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile?
5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile has a molecular weight of 413.57 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-1-heptan-2-yl-3-methylpyrazol-4-yl)diazenyl]-1-[4-(ethylamino)butan-2-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 137158495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).