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

C17H16Cl2N4O3S — CID 46652645

IUPACethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2s1
InChIInChI=1S/C17H16Cl2N4O3S/c1-3-26-17(25)21-20-15(24)14-7-12-9(2)22-23(16(12)27-14)8-10-4-5-11(18)6-13(10)19/h4-7H,3,8H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyJZXPXBYDJJTTRL-UHFFFAOYSA-N
MW427.31 g/mol
LogP4.15
Rot. Bonds4

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

ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate (PubChem CID 46652645) has the molecular formula C17H16Cl2N4O3S and a molecular weight of 427.31 g/mol. Its IUPAC name is ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate
PubChem CID46652645
Molecular FormulaC17H16Cl2N4O3S
Molecular Weight427.31 g/mol
Exact Mass426.03
IUPAC Nameethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2s1
InChIInChI=1S/C17H16Cl2N4O3S/c1-3-26-17(25)21-20-15(24)14-7-12-9(2)22-23(16(12)27-14)8-10-4-5-11(18)6-13(10)19/h4-7H,3,8H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyJZXPXBYDJJTTRL-UHFFFAOYSA-N
XLogP4.15
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-N-ethoxy-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17459649
1-[(2,4-dichlorophenyl)methyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26585562
1-[(2,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24502554
methyl 3-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]propanoate
CID 26923780
1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78795896
1-[(2,4-dichlorophenyl)methyl]-N-(2-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78800112
(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633544
1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(3-methyl-2-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 35031290
ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557626
[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56543726
[(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633541
1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 25392243

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate?
The IUPAC name of ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate (CID 46652645) is ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate?
The canonical SMILES for ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate is CCOC(=O)NNC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2s1.
What is the InChIKey of ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate?
The InChIKey is JZXPXBYDJJTTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3S/c1-3-26-17(25)21-20-15(24)14-7-12-9(2)22-23(16(12)27-14)8-10-4-5-11(18)6-13(10)19/h4-7H,3,8H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate?
ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate has a molecular weight of 427.31 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate is sourced from PubChem (CID 46652645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).