N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide

C21H19N5O6 — CID 71588479

IUPACN-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide
SMILESCOc1ccc(Cn2nc(C3CC3)cc2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H19N5O6/c1-32-18-6-2-13(3-7-18)12-24-20(11-19(23-24)14-4-5-14)22-21(27)15-8-16(25(28)29)10-17(9-15)26(30)31/h2-3,6-11,14H,4-5,12H2,1H3,(H,22,27)
InChIKeySLBAPZZBJCPGNO-UHFFFAOYSA-N
MW437.41 g/mol
LogP3.89
Rot. Bonds8

About N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide

N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide (PubChem CID 71588479) has the molecular formula C21H19N5O6 and a molecular weight of 437.41 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide
PubChem CID71588479
Molecular FormulaC21H19N5O6
Molecular Weight437.41 g/mol
Exact Mass437.13
IUPAC NameN-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide
SMILESCOc1ccc(Cn2nc(C3CC3)cc2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H19N5O6/c1-32-18-6-2-13(3-7-18)12-24-20(11-19(23-24)14-4-5-14)22-21(27)15-8-16(25(28)29)10-17(9-15)26(30)31/h2-3,6-11,14H,4-5,12H2,1H3,(H,22,27)
InChIKeySLBAPZZBJCPGNO-UHFFFAOYSA-N
XLogP3.89
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.89
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 N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide (CID 71588479) is N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide is COc1ccc(Cn2nc(C3CC3)cc2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide?
The InChIKey is SLBAPZZBJCPGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6/c1-32-18-6-2-13(3-7-18)12-24-20(11-19(23-24)14-4-5-14)22-21(27)15-8-16(25(28)29)10-17(9-15)26(30)31/h2-3,6-11,14H,4-5,12H2,1H3,(H,22,27).
What are the key properties of N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide?
N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide has a molecular weight of 437.41 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 71588479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).