1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine

C17H28N4 — CID 79108751

IUPAC1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccn(Cc2cc(C)nn2C)c1
InChIInChI=1S/C17H28N4/c1-5-7-17(18-9-6-2)15-8-10-21(12-15)13-16-11-14(3)19-20(16)4/h8,10-12,17-18H,5-7,9,13H2,1-4H3
InChIKeyKWDWMLXSDKJTLH-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.42
Rot. Bonds8

About 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine

1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine (PubChem CID 79108751) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
PubChem CID79108751
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccn(Cc2cc(C)nn2C)c1
InChIInChI=1S/C17H28N4/c1-5-7-17(18-9-6-2)15-8-10-21(12-15)13-16-11-14(3)19-20(16)4/h8,10-12,17-18H,5-7,9,13H2,1-4H3
InChIKeyKWDWMLXSDKJTLH-UHFFFAOYSA-N
XLogP3.42
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109233
1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79107982
1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79109130
1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N,2-dimethylpropan-1-amine
CID 79097544
N-propyl-1-[1-(pyridin-4-ylmethyl)pyrrol-3-yl]butan-1-amine
CID 79108315
1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 104801349
1-[1-(2-methoxyethyl)pyrrol-3-yl]-N-propylbutan-1-amine
CID 79109745
N-propyl-1-[1-(pyridin-3-ylmethyl)pyrrol-3-yl]butan-1-amine
CID 79109290
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79108247
N-propyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine
CID 79108808
N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]butan-1-amine
CID 106717780
1-[1-[(1-methylimidazol-2-yl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 79104829

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
The IUPAC name of 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine (CID 79108751) is 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine.
What is the SMILES notation for 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
The canonical SMILES for 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine is CCCNC(CCC)c1ccn(Cc2cc(C)nn2C)c1.
What is the InChIKey of 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
The InChIKey is KWDWMLXSDKJTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-5-7-17(18-9-6-2)15-8-10-21(12-15)13-16-11-14(3)19-20(16)4/h8,10-12,17-18H,5-7,9,13H2,1-4H3.
What are the key properties of 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine has a molecular weight of 288.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine is sourced from PubChem (CID 79108751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).