2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide

C18H17ClN4O3S — CID 122264706

IUPAC2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
SMILESCc1cc(C)n(C(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2cccs2)n1
InChIInChI=1S/C18H17ClN4O3S/c1-11-8-12(2)22(21-11)16(17-4-3-7-27-17)10-20-18(24)14-6-5-13(23(25)26)9-15(14)19/h3-9,16H,10H2,1-2H3,(H,20,24)
InChIKeyYHTUJIPNNDZKAW-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.14
Rot. Bonds6

About 2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide

2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide (PubChem CID 122264706) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
PubChem CID122264706
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
SMILESCc1cc(C)n(C(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2cccs2)n1
InChIInChI=1S/C18H17ClN4O3S/c1-11-8-12(2)22(21-11)16(17-4-3-7-27-17)10-20-18(24)14-6-5-13(23(25)26)9-15(14)19/h3-9,16H,10H2,1-2H3,(H,20,24)
InChIKeyYHTUJIPNNDZKAW-UHFFFAOYSA-N
XLogP4.14
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide
CID 122264666
2,5-dichloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 122264689
2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006523
(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 122264693
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylurea
CID 122264987
3-cyano-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 122264606
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-propan-2-yloxybenzamide
CID 122244345
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-phenylphenyl)acetamide
CID 122264717
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(2-methylphenyl)urea
CID 122244384
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-methylphenyl)urea
CID 122264994

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide (CID 122264706) is 2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide is Cc1cc(C)n(C(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2cccs2)n1.
What is the InChIKey of 2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
The InChIKey is YHTUJIPNNDZKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-11-8-12(2)22(21-11)16(17-4-3-7-27-17)10-20-18(24)14-6-5-13(23(25)26)9-15(14)19/h3-9,16H,10H2,1-2H3,(H,20,24).
What are the key properties of 2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide has a molecular weight of 404.88 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide is sourced from PubChem (CID 122264706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).