2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide

C15H11ClN4O3S — CID 17404591

IUPAC2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccnn1Cc1ccsc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11ClN4O3S/c16-13-7-11(20(22)23)1-2-12(13)15(21)18-14-3-5-17-19(14)8-10-4-6-24-9-10/h1-7,9H,8H2,(H,18,21)
InChIKeyPCJNNJMWUKTWPP-UHFFFAOYSA-N
MW362.80 g/mol
LogP3.81
Rot. Bonds5

About 2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide

2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide (PubChem CID 17404591) has the molecular formula C15H11ClN4O3S and a molecular weight of 362.80 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide
PubChem CID17404591
Molecular FormulaC15H11ClN4O3S
Molecular Weight362.80 g/mol
Exact Mass362.02
IUPAC Name2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccnn1Cc1ccsc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11ClN4O3S/c16-13-7-11(20(22)23)1-2-12(13)15(21)18-14-3-5-17-19(14)8-10-4-6-24-9-10/h1-7,9H,8H2,(H,18,21)
InChIKeyPCJNNJMWUKTWPP-UHFFFAOYSA-N
XLogP3.81
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 53.81
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

2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51923694
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-thiophen-3-ylacetamide
CID 18096280
4-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
CID 8911576
2-chloro-4-nitro-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795566
2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 17486644
2-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49346153
2-chloro-N-(1H-imidazol-2-yl)-4-nitrobenzamide
CID 60764792
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-nitrophenoxy)acetamide
CID 51287740
2-chloro-N-(2-hydroxy-5-nitrophenyl)-4-nitrobenzamide
CID 17342396
4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63110714
2-chloro-N-(4-methyl-2-pyridinyl)-4-nitrobenzamide
CID 4234801

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide (CID 17404591) is 2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide is O=C(Nc1ccnn1Cc1ccsc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide?
The InChIKey is PCJNNJMWUKTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3S/c16-13-7-11(20(22)23)1-2-12(13)15(21)18-14-3-5-17-19(14)8-10-4-6-24-9-10/h1-7,9H,8H2,(H,18,21).
What are the key properties of 2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide?
2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide has a molecular weight of 362.80 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 17404591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).