N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide

C34H28N10O6 — CID 175497568

IUPACN-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cc(-c2ccncc2)nn1CCCCn1nc(-c2ccncc2)cc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H28N10O6/c45-33(37-25-5-3-7-27(19-25)43(47)48)31-21-29(23-9-13-35-14-10-23)39-41(31)17-1-2-18-42-32(22-30(40-42)24-11-15-36-16-12-24)34(46)38-26-6-4-8-28(20-26)44(49)50/h3-16,19-22H,1-2,17-18H2,(H,37,45)(H,38,46)
InChIKeyJCIDWPPERAYDAA-UHFFFAOYSA-N
MW672.66 g/mol
LogP6.01
Rot. Bonds13

About N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide

N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (PubChem CID 175497568) has the molecular formula C34H28N10O6 and a molecular weight of 672.66 g/mol. Its IUPAC name is N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
PubChem CID175497568
Molecular FormulaC34H28N10O6
Molecular Weight672.66 g/mol
Exact Mass672.22
IUPAC NameN-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cc(-c2ccncc2)nn1CCCCn1nc(-c2ccncc2)cc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H28N10O6/c45-33(37-25-5-3-7-27(19-25)43(47)48)31-21-29(23-9-13-35-14-10-23)39-41(31)17-1-2-18-42-32(22-30(40-42)24-11-15-36-16-12-24)34(46)38-26-6-4-8-28(20-26)44(49)50/h3-16,19-22H,1-2,17-18H2,(H,37,45)(H,38,46)
InChIKeyJCIDWPPERAYDAA-UHFFFAOYSA-N
XLogP6.01
TPSA205.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.66
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497589
N-(4-chlorophenyl)-1-[4-[5-[(4-chlorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497561
2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 16953136
2-ethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 19578896
N-(3-nitrophenyl)-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide
CID 7222495
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
N-(3-nitrophenyl)pyrimidine-4-carboxamide
CID 140508331
1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161871
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
N,3-bis(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4264270
4-amino-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 81235802
N-(4-nitrophenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)acetamide
CID 121052626

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (CID 175497568) is N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(-c2ccncc2)nn1CCCCn1nc(-c2ccncc2)cc1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The InChIKey is JCIDWPPERAYDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N10O6/c45-33(37-25-5-3-7-27(19-25)43(47)48)31-21-29(23-9-13-35-14-10-23)39-41(31)17-1-2-18-42-32(22-30(40-42)24-11-15-36-16-12-24)34(46)38-26-6-4-8-28(20-26)44(49)50/h3-16,19-22H,1-2,17-18H2,(H,37,45)(H,38,46).
What are the key properties of N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide has a molecular weight of 672.66 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is sourced from PubChem (CID 175497568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).