N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine

C16H27N5 — CID 64778333

IUPACN-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(Cc2ccn(C(C)CC)n2)c1C
InChIInChI=1S/C16H27N5/c1-5-8-17-10-15-11-18-21(14(15)4)12-16-7-9-20(19-16)13(3)6-2/h7,9,11,13,17H,5-6,8,10,12H2,1-4H3
InChIKeyVROPCJAAGCRIHN-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.91
Rot. Bonds8

About N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 64778333) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID64778333
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC NameN-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(Cc2ccn(C(C)CC)n2)c1C
InChIInChI=1S/C16H27N5/c1-5-8-17-10-15-11-18-21(14(15)4)12-16-7-9-20(19-16)13(3)6-2/h7,9,11,13,17H,5-6,8,10,12H2,1-4H3
InChIKeyVROPCJAAGCRIHN-UHFFFAOYSA-N
XLogP2.91
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719105
N-[[2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine
CID 64801531
3-(1-butan-2-ylpyrazol-3-yl)-2-methyl-N-propylpropan-1-amine
CID 64779069
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218683
5-(1-butan-2-ylpyrazol-3-yl)-N-propylpent-3-en-1-amine
CID 79590829
1-[(2S)-butan-2-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazol-3-amine
CID 124932352
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]cyclobutyl]methyl]propan-1-amine
CID 65194434
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 83139603
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 64784361
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
N-[(1-pentan-3-yl-5-propylpyrazol-4-yl)methyl]propan-1-amine
CID 66440753
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 64800314

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine (CID 64778333) is N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(Cc2ccn(C(C)CC)n2)c1C.
What is the InChIKey of N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is VROPCJAAGCRIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-5-8-17-10-15-11-18-21(14(15)4)12-16-7-9-20(19-16)13(3)6-2/h7,9,11,13,17H,5-6,8,10,12H2,1-4H3.
What are the key properties of N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 289.43 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-methylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 64778333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).