4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide

C20H18ClN5O6 — CID 12004782

IUPAC4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18ClN5O6/c1-13-19(21)20(26(30)31)23-24(13)9-5-8-18(27)22-14-10-15(25(28)29)12-17(11-14)32-16-6-3-2-4-7-16/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,22,27)
InChIKeyPAKIZDPVBPVUDX-UHFFFAOYSA-N
MW459.85 g/mol
LogP4.87
Rot. Bonds9

About 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide (PubChem CID 12004782) has the molecular formula C20H18ClN5O6 and a molecular weight of 459.85 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
PubChem CID12004782
Molecular FormulaC20H18ClN5O6
Molecular Weight459.85 g/mol
Exact Mass459.09
IUPAC Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18ClN5O6/c1-13-19(21)20(26(30)31)23-24(13)9-5-8-18(27)22-14-10-15(25(28)29)12-17(11-14)32-16-6-3-2-4-7-16/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,22,27)
InChIKeyPAKIZDPVBPVUDX-UHFFFAOYSA-N
XLogP4.87
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 54.87
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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide (CID 12004782) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide.
What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide is Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
The InChIKey is PAKIZDPVBPVUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O6/c1-13-19(21)20(26(30)31)23-24(13)9-5-8-18(27)22-14-10-15(25(28)29)12-17(11-14)32-16-6-3-2-4-7-16/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,22,27).
What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide?
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide has a molecular weight of 459.85 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide is sourced from PubChem (CID 12004782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).