N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C23H22ClN5O2S — CID 55702940

IUPACN-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)NC(C)c3ccc(NC(N)=O)cc3)cc12
InChIInChI=1S/C23H22ClN5O2S/c1-13(15-7-9-17(10-8-15)27-23(25)31)26-21(30)20-11-18-14(2)28-29(22(18)32-20)12-16-5-3-4-6-19(16)24/h3-11,13H,12H2,1-2H3,(H,26,30)(H3,25,27,31)
InChIKeyNSGFPCBYZNLKIM-UHFFFAOYSA-N
MW467.98 g/mol
LogP5.09
Rot. Bonds6

About N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 55702940) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID55702940
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC NameN-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)NC(C)c3ccc(NC(N)=O)cc3)cc12
InChIInChI=1S/C23H22ClN5O2S/c1-13(15-7-9-17(10-8-15)27-23(25)31)26-21(30)20-11-18-14(2)28-29(22(18)32-20)12-16-5-3-4-6-19(16)24/h3-11,13H,12H2,1-2H3,(H,26,30)(H3,25,27,31)
InChIKeyNSGFPCBYZNLKIM-UHFFFAOYSA-N
XLogP5.09
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120507373
N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119498006
N-(1-amino-2-methylpropan-2-yl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119523822
1-[(2-chlorophenyl)methyl]-N-(2-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26584624
1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119502821
N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 56571394
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2589762
ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 24574739
1-[(2-chlorophenyl)methyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26908985
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 42979221
methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate
CID 27744729
1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 86935578

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 55702940) is N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NC(C)c3ccc(NC(N)=O)cc3)cc12.
What is the InChIKey of N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is NSGFPCBYZNLKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-13(15-7-9-17(10-8-15)27-23(25)31)26-21(30)20-11-18-14(2)28-29(22(18)32-20)12-16-5-3-4-6-19(16)24/h3-11,13H,12H2,1-2H3,(H,26,30)(H3,25,27,31).
What are the key properties of N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 55702940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).