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

C17H23N3OS — CID 51495332

IUPACN-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCCC[C@H](NC(=O)c1n[nH]c2c1CCCCC2)c1cccs1
InChIInChI=1S/C17H23N3OS/c1-2-7-14(15-10-6-11-22-15)18-17(21)16-12-8-4-3-5-9-13(12)19-20-16/h6,10-11,14H,2-5,7-9H2,1H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyDCCUKBWOXFCISN-AWEZNQCLSA-N
MW317.46 g/mol
LogP4.01
Rot. Bonds5

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

N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 51495332) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID51495332
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCCC[C@H](NC(=O)c1n[nH]c2c1CCCCC2)c1cccs1
InChIInChI=1S/C17H23N3OS/c1-2-7-14(15-10-6-11-22-15)18-17(21)16-12-8-4-3-5-9-13(12)19-20-16/h6,10-11,14H,2-5,7-9H2,1H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyDCCUKBWOXFCISN-AWEZNQCLSA-N
XLogP4.01
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide with MolForge

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Related Compounds

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CID 15990955
4-(4-Tert-butylphenyl)-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-6-one
CID 15990957
N-[(3R)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
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4-(4-methylphenyl)-3-thien-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 15990951
N-[(4-fluorophenyl)methyl]-5-(4-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 49790776
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 49795478
3-(4-fluoro-2-methylphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
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N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 95265878
4-(3-fluorophenyl)-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
CID 20854737
1-[3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49676923
5,5-dioxo-N-(thiophen-2-ylmethyl)-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (CID 51495332) is N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is CCC[C@H](NC(=O)c1n[nH]c2c1CCCCC2)c1cccs1.
What is the InChIKey of N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is DCCUKBWOXFCISN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-7-14(15-10-6-11-22-15)18-17(21)16-12-8-4-3-5-9-13(12)19-20-16/h6,10-11,14H,2-5,7-9H2,1H3,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 51495332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).