N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide

C23H25ClN4O4 — CID 19295482

IUPACN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
SMILESCc1cc(OCc2cccc(C(=O)NCCCn3nc(C)c(Cl)c3C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H25ClN4O4/c1-15-12-20(8-9-21(15)28(30)31)32-14-18-6-4-7-19(13-18)23(29)25-10-5-11-27-17(3)22(24)16(2)26-27/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,25,29)
InChIKeyUYCUVWANLGHKHO-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.77
Rot. Bonds9

About N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide (PubChem CID 19295482) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
PubChem CID19295482
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
SMILESCc1cc(OCc2cccc(C(=O)NCCCn3nc(C)c(Cl)c3C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H25ClN4O4/c1-15-12-20(8-9-21(15)28(30)31)32-14-18-6-4-7-19(13-18)23(29)25-10-5-11-27-17(3)22(24)16(2)26-27/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,25,29)
InChIKeyUYCUVWANLGHKHO-UHFFFAOYSA-N
XLogP4.77
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide
CID 19295429
3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19295448
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19295534
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19295521
4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19295602
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19282819
N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19331090
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide
CID 19330134
3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19282099
1-ethyl-4-[[3-[(3-methyl-4-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398428
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
CID 19417083
3-[(4-chlorophenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]benzamide
CID 19327758

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
The IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide (CID 19295482) is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide.
What is the SMILES notation for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
The canonical SMILES for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide is Cc1cc(OCc2cccc(C(=O)NCCCn3nc(C)c(Cl)c3C)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
The InChIKey is UYCUVWANLGHKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-15-12-20(8-9-21(15)28(30)31)32-14-18-6-4-7-19(13-18)23(29)25-10-5-11-27-17(3)22(24)16(2)26-27/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,25,29).
What are the key properties of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide has a molecular weight of 456.93 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19295482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).