N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride

C18H22Cl2N4OS — CID 119997670

IUPACN-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCC(C)CN)cc12.Cl
InChIInChI=1S/C18H21ClN4OS.ClH/c1-11(8-20)9-21-17(24)16-7-15-12(2)22-23(18(15)25-16)10-13-3-5-14(19)6-4-13;/h3-7,11H,8-10,20H2,1-2H3,(H,21,24);1H
InChIKeyBYPDPTWSBZDNJD-UHFFFAOYSA-N
MW413.37 g/mol
LogP3.85
Rot. Bonds6

About N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride

N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride (PubChem CID 119997670) has the molecular formula C18H22Cl2N4OS and a molecular weight of 413.37 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
PubChem CID119997670
Molecular FormulaC18H22Cl2N4OS
Molecular Weight413.37 g/mol
Exact Mass412.09
IUPAC NameN-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCC(C)CN)cc12.Cl
InChIInChI=1S/C18H21ClN4OS.ClH/c1-11(8-20)9-21-17(24)16-7-15-12(2)22-23(18(15)25-16)10-13-3-5-14(19)6-4-13;/h3-7,11H,8-10,20H2,1-2H3,(H,21,24);1H
InChIKeyBYPDPTWSBZDNJD-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 120831470
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
N-(3-aminopropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119406494
N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740674
ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557626
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 120830677
1-[(2,4-dichlorophenyl)methyl]-N-(2-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78800112
1-[(4-chlorophenyl)methyl]-3-methyl-N-(1-pyridin-2-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 112758871
1-[(4-fluorophenyl)methyl]-3-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 94140701
1-[(4-chlorophenyl)methyl]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 9327444
1-[(4-chlorophenyl)methyl]-3-methyl-N-(6-methyl-2-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 35036040

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride (CID 119997670) is N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride is Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCC(C)CN)cc12.Cl.
What is the InChIKey of N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
The InChIKey is BYPDPTWSBZDNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS.ClH/c1-11(8-20)9-21-17(24)16-7-15-12(2)22-23(18(15)25-16)10-13-3-5-14(19)6-4-13;/h3-7,11H,8-10,20H2,1-2H3,(H,21,24);1H.
What are the key properties of N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride?
N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride has a molecular weight of 413.37 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119997670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).