N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride

C18H22Cl2N4OS — CID 119498006

IUPACN-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCC(C)N)cc12.Cl
InChIInChI=1S/C18H21ClN4OS.ClH/c1-11(20)7-8-21-17(24)16-9-14-12(2)22-23(18(14)25-16)10-13-5-3-4-6-15(13)19;/h3-6,9,11H,7-8,10,20H2,1-2H3,(H,21,24);1H
InChIKeyGGSUQKXMQCLRAV-UHFFFAOYSA-N
MW413.37 g/mol
LogP4.00
Rot. Bonds6

About N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride

N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride (PubChem CID 119498006) has the molecular formula C18H22Cl2N4OS and a molecular weight of 413.37 g/mol. Its IUPAC name is N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
PubChem CID119498006
Molecular FormulaC18H22Cl2N4OS
Molecular Weight413.37 g/mol
Exact Mass412.09
IUPAC NameN-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCC(C)N)cc12.Cl
InChIInChI=1S/C18H21ClN4OS.ClH/c1-11(20)7-8-21-17(24)16-9-14-12(2)22-23(18(14)25-16)10-13-5-3-4-6-15(13)19;/h3-6,9,11H,7-8,10,20H2,1-2H3,(H,21,24);1H
InChIKeyGGSUQKXMQCLRAV-UHFFFAOYSA-N
XLogP4.00
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119502821
N-[(2S)-1-aminopropan-2-yl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120507373
methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate
CID 27744729
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]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 86935578
N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55702940
N-(3-aminobutyl)-1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119498714
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]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 55484006
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2589762
1-[(2,4-dichlorophenyl)methyl]-N-(2-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78800112

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride (CID 119498006) is N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride is Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCC(C)N)cc12.Cl.
What is the InChIKey of N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The InChIKey is GGSUQKXMQCLRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS.ClH/c1-11(20)7-8-21-17(24)16-9-14-12(2)22-23(18(14)25-16)10-13-5-3-4-6-15(13)19;/h3-6,9,11H,7-8,10,20H2,1-2H3,(H,21,24);1H.
What are the key properties of N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride has a molecular weight of 413.37 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119498006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).