2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

C18H15ClN4O3 — CID 17486644

IUPAC2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(Cn2cccn2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15ClN4O3/c19-17-10-15(23(25)26)6-7-16(17)18(24)20-11-13-2-4-14(5-3-13)12-22-9-1-8-21-22/h1-10H,11-12H2,(H,20,24)
InChIKeyPCFSBUJXYQARPF-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.42
Rot. Bonds6

About 2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 17486644) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID17486644
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(Cn2cccn2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15ClN4O3/c19-17-10-15(23(25)26)6-7-16(17)18(24)20-11-13-2-4-14(5-3-13)12-22-9-1-8-21-22/h1-10H,11-12H2,(H,20,24)
InChIKeyPCFSBUJXYQARPF-UHFFFAOYSA-N
XLogP3.42
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 31925933
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8532984
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide
CID 51316838
3-hydroxy-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]naphthalene-2-carboxamide
CID 25403898
4-(pyrazol-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18136267
2-chloro-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzamide
CID 63372813
4-chloro-N-[(4-nitrophenyl)methyl]pyridine-3-carboxamide
CID 81225012
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 55839436
2-chloro-4-nitro-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55766528

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (CID 17486644) is 2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(Cn2cccn2)cc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is PCFSBUJXYQARPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c19-17-10-15(23(25)26)6-7-16(17)18(24)20-11-13-2-4-14(5-3-13)12-22-9-1-8-21-22/h1-10H,11-12H2,(H,20,24).
What are the key properties of 2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 370.80 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 17486644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).