4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide

C22H23N5O6 — CID 12004812

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide
SMILESCc1ccccc1Oc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N5O6/c1-14-7-4-5-8-20(14)33-19-12-17(11-18(13-19)26(29)30)23-21(28)9-6-10-25-16(3)22(27(31)32)15(2)24-25/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,23,28)
InChIKeyJQOWKNYIXKDGHM-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.84
Rot. Bonds9

About 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide (PubChem CID 12004812) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide
PubChem CID12004812
Molecular FormulaC22H23N5O6
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide
SMILESCc1ccccc1Oc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N5O6/c1-14-7-4-5-8-20(14)33-19-12-17(11-18(13-19)26(29)30)23-21(28)9-6-10-25-16(3)22(27(31)32)15(2)24-25/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,23,28)
InChIKeyJQOWKNYIXKDGHM-UHFFFAOYSA-N
XLogP4.84
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide (CID 12004812) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide is Cc1ccccc1Oc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide?
The InChIKey is JQOWKNYIXKDGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6/c1-14-7-4-5-8-20(14)33-19-12-17(11-18(13-19)26(29)30)23-21(28)9-6-10-25-16(3)22(27(31)32)15(2)24-25/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,23,28).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide has a molecular weight of 453.46 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide is sourced from PubChem (CID 12004812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).