N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C16H24N4O — CID 71990284

IUPACN-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCc1cnn(CCCNC(=O)N2CC3CC=CCC3C2)c1
InChIInChI=1S/C16H24N4O/c1-13-9-18-20(10-13)8-4-7-17-16(21)19-11-14-5-2-3-6-15(14)12-19/h2-3,9-10,14-15H,4-8,11-12H2,1H3,(H,17,21)
InChIKeyPIYMQHYQADARGP-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.19
Rot. Bonds4

About N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 71990284) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID71990284
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC NameN-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCc1cnn(CCCNC(=O)N2CC3CC=CCC3C2)c1
InChIInChI=1S/C16H24N4O/c1-13-9-18-20(10-13)8-4-7-17-16(21)19-11-14-5-2-3-6-15(14)12-19/h2-3,9-10,14-15H,4-8,11-12H2,1H3,(H,17,21)
InChIKeyPIYMQHYQADARGP-UHFFFAOYSA-N
XLogP2.19
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[2-(4-methylpyrazol-1-yl)ethyl]azetidine-1-carboxamide
CID 126776995
(3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 56884723
3,3-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 71868427
N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328226
(2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 97223688
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441716
2-ethyl-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide
CID 19327956
N-[2-(4-methylpyrazol-1-yl)ethyl]morpholine-4-carboxamide
CID 113238079
2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2-pyrrolidin-1-ylpropanamide
CID 119060470
(3S)-1-N,1-N-dimethyl-3-N-[3-(4-methylpyrazol-1-yl)propyl]piperidine-1,3-dicarboxamide
CID 97193249
cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide
CID 95139335
N-(3-cyclopentylpropyl)-2-[(4-methylpyrazol-1-yl)methyl]morpholine-4-carboxamide
CID 166203151

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 71990284) is N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is Cc1cnn(CCCNC(=O)N2CC3CC=CCC3C2)c1.
What is the InChIKey of N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is PIYMQHYQADARGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-13-9-18-20(10-13)8-4-7-17-16(21)19-11-14-5-2-3-6-15(14)12-19/h2-3,9-10,14-15H,4-8,11-12H2,1H3,(H,17,21).
What are the key properties of N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 288.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 71990284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).