N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide

C17H23N3OS — CID 51495338

IUPACN-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1n[nH]c2c1CCCCC2)c1cccs1
InChIInChI=1S/C17H23N3OS/c1-11(2)15(14-9-6-10-22-14)18-17(21)16-12-7-4-3-5-8-13(12)19-20-16/h6,9-11,15H,3-5,7-8H2,1-2H3,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKeyNQXIAFFTSRJSIN-HNNXBMFYSA-N
MW317.46 g/mol
LogP3.87
Rot. Bonds4

About N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide

N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 51495338) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID51495338
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1n[nH]c2c1CCCCC2)c1cccs1
InChIInChI=1S/C17H23N3OS/c1-11(2)15(14-9-6-10-22-14)18-17(21)16-12-7-4-3-5-8-13(12)19-20-16/h6,9-11,15H,3-5,7-8H2,1-2H3,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKeyNQXIAFFTSRJSIN-HNNXBMFYSA-N
XLogP3.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (CID 51495338) is N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is CC(C)[C@H](NC(=O)c1n[nH]c2c1CCCCC2)c1cccs1.
What is the InChIKey of N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is NQXIAFFTSRJSIN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-11(2)15(14-9-6-10-22-14)18-17(21)16-12-7-4-3-5-8-13(12)19-20-16/h6,9-11,15H,3-5,7-8H2,1-2H3,(H,18,21)(H,19,20)/t15-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 51495338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).