1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide

C17H29N3O2 — CID 96580843

IUPAC1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide
SMILESCC(C)Cc1cc(C(=O)NCCCC[C@H]2CCCO2)n(C)n1
InChIInChI=1S/C17H29N3O2/c1-13(2)11-14-12-16(20(3)19-14)17(21)18-9-5-4-7-15-8-6-10-22-15/h12-13,15H,4-11H2,1-3H3,(H,18,21)/t15-/m0/s1
InChIKeyTXNYTVZJBVLRQN-HNNXBMFYSA-N
MW307.44 g/mol
LogP2.70
Rot. Bonds8

About 1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide

1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide (PubChem CID 96580843) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide
PubChem CID96580843
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide
SMILESCC(C)Cc1cc(C(=O)NCCCC[C@H]2CCCO2)n(C)n1
InChIInChI=1S/C17H29N3O2/c1-13(2)11-14-12-16(20(3)19-14)17(21)18-9-5-4-7-15-8-6-10-22-15/h12-13,15H,4-11H2,1-3H3,(H,18,21)/t15-/m0/s1
InChIKeyTXNYTVZJBVLRQN-HNNXBMFYSA-N
XLogP2.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.70
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

2,6-dimethyl-N-[4-(oxolan-2-yl)butyl]pyridine-4-carboxamide
CID 131899729
6-methyl-N-[4-(oxolan-2-yl)butyl]pyridine-3-carboxamide
CID 135119031
3-[6-(methylamino)pyridazin-3-yl]-N-[4-(oxolan-2-yl)butyl]benzamide
CID 122556166
4-(hydroxymethyl)-5-methyl-N-[4-(oxolan-2-yl)butyl]-1,2-oxazole-3-carboxamide
CID 131921315
5-chloro-N-[4-(oxolan-2-yl)butyl]pyridine-2-carboxamide
CID 131894667
3-(6-methoxypyridazin-3-yl)-N-[4-(oxolan-2-yl)butyl]benzamide
CID 118773753
7-methyl-N-[4-[(2S)-oxolan-2-yl]butyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 126435888
4-(furan-2-yl)-N-[4-(oxolan-2-yl)butyl]benzamide
CID 91781260
N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide
CID 126435802
N-[(4,6-dimethyl-3-pyridinyl)methyl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 70781233
4-methoxy-3-morpholin-4-yl-N-[4-(oxolan-2-yl)butyl]benzamide
CID 135104850
2-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 19475536

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide (CID 96580843) is 1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide is CC(C)Cc1cc(C(=O)NCCCC[C@H]2CCCO2)n(C)n1.
What is the InChIKey of 1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide?
The InChIKey is TXNYTVZJBVLRQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-13(2)11-14-12-16(20(3)19-14)17(21)18-9-5-4-7-15-8-6-10-22-15/h12-13,15H,4-11H2,1-3H3,(H,18,21)/t15-/m0/s1.
What are the key properties of 1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide?
1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)-N-[4-[(2S)-oxolan-2-yl]butyl]pyrazole-5-carboxamide is sourced from PubChem (CID 96580843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).