N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide

C23H24N6O6 — CID 55578067

IUPACN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C23H24N6O6/c1-33-18-12-15(19(29(31)32)21(35-3)20(18)34-2)23(30)26-11-7-10-17-16(13-24)22(25)28(27-17)14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,25H2,1-3H3,(H,26,30)
InChIKeyBRSPLWJOIYXDPJ-UHFFFAOYSA-N
MW480.48 g/mol
LogP2.62
Rot. Bonds10

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55578067) has the molecular formula C23H24N6O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55578067
Molecular FormulaC23H24N6O6
Molecular Weight480.48 g/mol
Exact Mass480.18
IUPAC NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C23H24N6O6/c1-33-18-12-15(19(29(31)32)21(35-3)20(18)34-2)23(30)26-11-7-10-17-16(13-24)22(25)28(27-17)14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,25H2,1-3H3,(H,26,30)
InChIKeyBRSPLWJOIYXDPJ-UHFFFAOYSA-N
XLogP2.62
TPSA167.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methoxybenzamide
CID 38784665
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide
CID 38784646
(E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 38772311
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 46411593
3,5-diacetamido-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]benzamide
CID 55578965
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide
CID 39022902
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea
CID 38225866
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 46438991
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide
CID 39002797
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylquinoline-4-carboxamide
CID 38307462
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46438956
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 55578067) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is BRSPLWJOIYXDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O6/c1-33-18-12-15(19(29(31)32)21(35-3)20(18)34-2)23(30)26-11-7-10-17-16(13-24)22(25)28(27-17)14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,25H2,1-3H3,(H,26,30).
What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 480.48 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55578067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).