ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate

C19H21ClN4O3S — CID 56557626

IUPACethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
InChIInChI=1S/C19H21ClN4O3S/c1-3-27-19(26)22-9-8-21-17(25)16-10-15-12(2)23-24(18(15)28-16)11-13-4-6-14(20)7-5-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyFNPXWTMXZDTGDH-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.58
Rot. Bonds7

About ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate

ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate (PubChem CID 56557626) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
PubChem CID56557626
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Nameethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
InChIInChI=1S/C19H21ClN4O3S/c1-3-27-19(26)22-9-8-21-17(25)16-10-15-12(2)23-24(18(15)28-16)11-13-4-6-14(20)7-5-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyFNPXWTMXZDTGDH-UHFFFAOYSA-N
XLogP3.58
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate with MolForge

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Related Compounds

N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740674
N-(3-aminopropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119406494
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
N-(3-amino-2-methylpropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119997670
1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 55657127
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947
1-[(4-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 120831470
1-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27659162
N-(3-methoxypropyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 24502555
ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557657
ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate
CID 46652645

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate (CID 56557626) is ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate is CCOC(=O)NCCNC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1.
What is the InChIKey of ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate?
The InChIKey is FNPXWTMXZDTGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-3-27-19(26)22-9-8-21-17(25)16-10-15-12(2)23-24(18(15)28-16)11-13-4-6-14(20)7-5-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate?
ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate has a molecular weight of 420.92 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 56557626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).