1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide

C21H18N6O4 — CID 55855677

IUPAC1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(OCCn2cccn2)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H18N6O4/c28-21(16-14-23-26(15-16)18-5-7-19(8-6-18)27(29)30)24-17-3-1-4-20(13-17)31-12-11-25-10-2-9-22-25/h1-10,13-15H,11-12H2,(H,24,28)
InChIKeyKYUZSYFZARGCQI-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.31
Rot. Bonds8

About 1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide

1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 55855677) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID55855677
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1cccc(OCCn2cccn2)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H18N6O4/c28-21(16-14-23-26(15-16)18-5-7-19(8-6-18)27(29)30)24-17-3-1-4-20(13-17)31-12-11-25-10-2-9-22-25/h1-10,13-15H,11-12H2,(H,24,28)
InChIKeyKYUZSYFZARGCQI-UHFFFAOYSA-N
XLogP3.31
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.31
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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Related Compounds

2-chloro-4-nitro-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55766528
N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 87026264
4-phenyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55767479
tert-butyl N-[3-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55766558
1-[3-(2-pyrazol-1-ylethoxy)phenyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55836595
2-phenoxy-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyridine-3-carboxamide
CID 55880460
4-fluoro-N-[2-oxo-2-[3-(2-pyrazol-1-ylethoxy)anilino]ethyl]benzamide
CID 55766765
N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2H-benzotriazole-4-carboxamide
CID 86804269
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55779100
methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55767652
N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 51117901
4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide
CID 39262446

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide (CID 55855677) is 1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide is O=C(Nc1cccc(OCCn2cccn2)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is KYUZSYFZARGCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c28-21(16-14-23-26(15-16)18-5-7-19(8-6-18)27(29)30)24-17-3-1-4-20(13-17)31-12-11-25-10-2-9-22-25/h1-10,13-15H,11-12H2,(H,24,28).
What are the key properties of 1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide?
1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 418.41 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55855677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).