3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide

C18H14Cl2N4O4 — CID 19513589

IUPAC3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14Cl2N4O4/c1-2-28-11-4-6-14(17(8-11)24(26)27)21-18(25)16-9-15(22-23-16)10-3-5-12(19)13(20)7-10/h3-9H,2H2,1H3,(H,21,25)(H,22,23)
InChIKeyYORONAXUCIVQHP-UHFFFAOYSA-N
MW421.24 g/mol
LogP4.94
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide

3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19513589) has the molecular formula C18H14Cl2N4O4 and a molecular weight of 421.24 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID19513589
Molecular FormulaC18H14Cl2N4O4
Molecular Weight421.24 g/mol
Exact Mass420.04
IUPAC Name3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14Cl2N4O4/c1-2-28-11-4-6-14(17(8-11)24(26)27)21-18(25)16-9-15(22-23-16)10-3-5-12(19)13(20)7-10/h3-9H,2H2,1H3,(H,21,25)(H,22,23)
InChIKeyYORONAXUCIVQHP-UHFFFAOYSA-N
XLogP4.94
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(4-chlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19509397
3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19513551
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856817
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752
2,5-dichloro-N-(4-ethoxy-2-nitrophenyl)thiophene-3-carboxamide
CID 3143002
2-(2-chloro-5-methylphenoxy)-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 46786988
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methoxybenzamide
CID 2933842
3-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856755
N-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 19513589) is 3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide is CCOc1ccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is YORONAXUCIVQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O4/c1-2-28-11-4-6-14(17(8-11)24(26)27)21-18(25)16-9-15(22-23-16)10-3-5-12(19)13(20)7-10/h3-9H,2H2,1H3,(H,21,25)(H,22,23).
What are the key properties of 3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide?
3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 421.24 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).