N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C17H21N3O2S — CID 96561845

IUPACN-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESC[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1n[nH]c2c1CCC2
InChIInChI=1S/C17H21N3O2S/c1-11(12-7-9-13(10-8-12)23(3)22)20(2)17(21)16-14-5-4-6-15(14)18-19-16/h7-11H,4-6H2,1-3H3,(H,18,19)/t11-,23-/m0/s1
InChIKeyLOMRQKLWEBJQBP-RULNZOCKSA-N
MW331.44 g/mol
LogP2.47
Rot. Bonds4

About N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 96561845) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID96561845
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESC[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1n[nH]c2c1CCC2
InChIInChI=1S/C17H21N3O2S/c1-11(12-7-9-13(10-8-12)23(3)22)20(2)17(21)16-14-5-4-6-15(14)18-19-16/h7-11H,4-6H2,1-3H3,(H,18,19)/t11-,23-/m0/s1
InChIKeyLOMRQKLWEBJQBP-RULNZOCKSA-N
XLogP2.47
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-phenyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388880
N-(3-amino-4-methylpentyl)-N-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119657524
N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide
CID 146083763
3-methoxy-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]thiophene-2-carboxamide
CID 96561810
3-methoxy-N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]thiophene-2-carboxamide
CID 71982592
N-(2-methylpropyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388801
N-butyl-N-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388870
3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea
CID 97020808
N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 46999123
N-[(4-propan-2-ylphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 3831374
N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 46992006
N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112820248

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 96561845) is N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is C[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1n[nH]c2c1CCC2.
What is the InChIKey of N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is LOMRQKLWEBJQBP-RULNZOCKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11(12-7-9-13(10-8-12)23(3)22)20(2)17(21)16-14-5-4-6-15(14)18-19-16/h7-11H,4-6H2,1-3H3,(H,18,19)/t11-,23-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 96561845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).