N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide

C22H25N5OS — CID 9115159

IUPACN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(CC(C)C)c2sc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc12
InChIInChI=1S/C22H25N5OS/c1-14(2)12-27-22-19(16(4)25-27)11-20(29-22)21(28)24-15(3)17-5-7-18(8-6-17)26-10-9-23-13-26/h5-11,13-15H,12H2,1-4H3,(H,24,28)/t15-/m0/s1
InChIKeyCDIQKZAPVOELIV-HNNXBMFYSA-N
MW407.54 g/mol
LogP4.74
Rot. Bonds6

About N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide

N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 9115159) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID9115159
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(CC(C)C)c2sc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc12
InChIInChI=1S/C22H25N5OS/c1-14(2)12-27-22-19(16(4)25-27)11-20(29-22)21(28)24-15(3)17-5-7-18(8-6-17)26-10-9-23-13-26/h5-11,13-15H,12H2,1-4H3,(H,24,28)/t15-/m0/s1
InChIKeyCDIQKZAPVOELIV-HNNXBMFYSA-N
XLogP4.74
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 40713324
N-[1-(4-imidazol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 4787429
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096780
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096781
N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55702940
3,5-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 43003580
2-hydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-5-methylbenzamide
CID 31207168
2-hydroxy-N-[1-(4-imidazol-1-ylphenyl)ethyl]-5-methylbenzamide
CID 42905501
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]thiophene-3-carboxamide
CID 27812115
N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide
CID 43003596
1-(4-fluorophenyl)-3-methyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 95053217

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 9115159) is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(CC(C)C)c2sc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc12.
What is the InChIKey of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is CDIQKZAPVOELIV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-14(2)12-27-22-19(16(4)25-27)11-20(29-22)21(28)24-15(3)17-5-7-18(8-6-17)26-10-9-23-13-26/h5-11,13-15H,12H2,1-4H3,(H,24,28)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 9115159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).