4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide

C17H17ClN6O3 — CID 17023982

IUPAC4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
SMILESCCn1cc(CNC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)cn1
InChIInChI=1S/C17H17ClN6O3/c1-2-22-10-13(8-20-22)7-19-17(25)14-5-3-12(4-6-14)9-23-11-15(18)16(21-23)24(26)27/h3-6,8,10-11H,2,7,9H2,1H3,(H,19,25)
InChIKeyPWVAAZIKEFAQSL-UHFFFAOYSA-N
MW388.82 g/mol
LogP2.64
Rot. Bonds7

About 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide

4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide (PubChem CID 17023982) has the molecular formula C17H17ClN6O3 and a molecular weight of 388.82 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
PubChem CID17023982
Molecular FormulaC17H17ClN6O3
Molecular Weight388.82 g/mol
Exact Mass388.11
IUPAC Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
SMILESCCn1cc(CNC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)cn1
InChIInChI=1S/C17H17ClN6O3/c1-2-22-10-13(8-20-22)7-19-17(25)14-5-3-12(4-6-14)9-23-11-15(18)16(21-23)24(26)27/h3-6,8,10-11H,2,7,9H2,1H3,(H,19,25)
InChIKeyPWVAAZIKEFAQSL-UHFFFAOYSA-N
XLogP2.64
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 17023932
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 17024003
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 19333052
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17024025
N-[(4-methylphenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1017880
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19584119
4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
CID 55039953
3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 4768899
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19322693
ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 19584109

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide (CID 17023982) is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide is CCn1cc(CNC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)cn1.
What is the InChIKey of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is PWVAAZIKEFAQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3/c1-2-22-10-13(8-20-22)7-19-17(25)14-5-3-12(4-6-14)9-23-11-15(18)16(21-23)24(26)27/h3-6,8,10-11H,2,7,9H2,1H3,(H,19,25).
What are the key properties of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide?
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 388.82 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 17023982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).