N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C16H24N4O — CID 51053307

IUPACN-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCCCCCC(C)NC(=O)c1cnn(C)c1-n1cccc1
InChIInChI=1S/C16H24N4O/c1-4-5-6-9-13(2)18-15(21)14-12-17-19(3)16(14)20-10-7-8-11-20/h7-8,10-13H,4-6,9H2,1-3H3,(H,18,21)
InChIKeyGIGURHKAIZZQIL-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.91
Rot. Bonds7

About N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 51053307) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID51053307
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC NameN-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCCCCCC(C)NC(=O)c1cnn(C)c1-n1cccc1
InChIInChI=1S/C16H24N4O/c1-4-5-6-9-13(2)18-15(21)14-12-17-19(3)16(14)20-10-7-8-11-20/h7-8,10-13H,4-6,9H2,1-3H3,(H,18,21)
InChIKeyGIGURHKAIZZQIL-UHFFFAOYSA-N
XLogP2.91
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.91
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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Related Compounds

(2R)-2-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 54991451
1-methyl-N-[(2R)-1-morpholin-4-ylpropan-2-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 94025927
N-(3-butoxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38028641
4-amino-1-methyl-N-octan-2-ylpyrazole-5-carboxamide
CID 65359456
1-methyl-N-(1-methylpyrazol-3-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38105120
N-[1-(1-adamantyl)ethyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 78844305
N-[(2R)-heptan-2-yl]-1,7-dimethyl-4-oxopyrazolo[5,4-b]pyridine-5-carboxamide
CID 125139621
1-methyl-5-(6-methylheptan-2-ylcarbamoyl)pyrazole-4-carboxylic acid
CID 44823900
N-(1-hydroxy-2-methylbutan-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 64557740
4-amino-N-hexan-2-yl-1-methylpyrazole-5-carboxamide
CID 65359999
1-methyl-4-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)pyrazole-5-carboxylic acid
CID 19496461
1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl fluoride
CID 58724547

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 51053307) is N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is CCCCCC(C)NC(=O)c1cnn(C)c1-n1cccc1.
What is the InChIKey of N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is GIGURHKAIZZQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-4-5-6-9-13(2)18-15(21)14-12-17-19(3)16(14)20-10-7-8-11-20/h7-8,10-13H,4-6,9H2,1-3H3,(H,18,21).
What are the key properties of N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 288.39 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 51053307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).