4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

C9H9ClN6O3 — CID 19574664

IUPAC4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1[nH]ncc1Cl
InChIInChI=1S/C9H9ClN6O3/c10-7-4-12-14-8(7)9(17)11-1-2-15-5-6(3-13-15)16(18)19/h3-5H,1-2H2,(H,11,17)(H,12,14)
InChIKeyBWESIZIRFHZVBJ-UHFFFAOYSA-N
MW284.66 g/mol
LogP0.60
Rot. Bonds5

About 4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 19574664) has the molecular formula C9H9ClN6O3 and a molecular weight of 284.66 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
PubChem CID19574664
Molecular FormulaC9H9ClN6O3
Molecular Weight284.66 g/mol
Exact Mass284.04
IUPAC Name4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1[nH]ncc1Cl
InChIInChI=1S/C9H9ClN6O3/c10-7-4-12-14-8(7)9(17)11-1-2-15-5-6(3-13-15)16(18)19/h3-5H,1-2H2,(H,11,17)(H,12,14)
InChIKeyBWESIZIRFHZVBJ-UHFFFAOYSA-N
XLogP0.60
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.66
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1H-pyrazole-5-carboxamide
CID 19295823
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
2-(4-chloropyrazol-1-yl)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281860
4-bromo-N-[2-(4-chloropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 19283381
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
CID 19281844
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
4-chloro-N-(3-pyrazol-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 19479469
N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19588620
2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 5243711
1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19281816
3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281842

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide (CID 19574664) is 4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide is O=C(NCCn1cc([N+](=O)[O-])cn1)c1[nH]ncc1Cl.
What is the InChIKey of 4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is BWESIZIRFHZVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6O3/c10-7-4-12-14-8(7)9(17)11-1-2-15-5-6(3-13-15)16(18)19/h3-5H,1-2H2,(H,11,17)(H,12,14).
What are the key properties of 4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 284.66 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19574664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).