2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide

C21H20ClN5O3 — CID 90556018

IUPAC2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide
SMILESO=C(NCc1cc(-c2ccccn2)n(C2CCCC2)n1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H20ClN5O3/c22-18-9-8-16(27(29)30)12-17(18)21(28)24-13-14-11-20(19-7-3-4-10-23-19)26(25-14)15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6,13H2,(H,24,28)
InChIKeyLMXGFKHNGGFNDG-UHFFFAOYSA-N
MW425.88 g/mol
LogP4.55
Rot. Bonds6

About 2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide

2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide (PubChem CID 90556018) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide
PubChem CID90556018
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide
SMILESO=C(NCc1cc(-c2ccccn2)n(C2CCCC2)n1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H20ClN5O3/c22-18-9-8-16(27(29)30)12-17(18)21(28)24-13-14-11-20(19-7-3-4-10-23-19)26(25-14)15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6,13H2,(H,24,28)
InChIKeyLMXGFKHNGGFNDG-UHFFFAOYSA-N
XLogP4.55
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 54.55
H-Bond Donors ≤ 51
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

2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 90556020
N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-4-methylbenzamide
CID 90555890
4-bromo-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]benzamide
CID 90556015
N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]thiophene-3-carboxamide
CID 90555885
N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-2-ethoxyacetamide
CID 90555872
N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-2-(3-methylphenyl)acetamide
CID 90555911
2-chloro-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]benzamide
CID 90555288
1-(4-chlorophenyl)-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 90556044
1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea
CID 90556216
N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-2-(3-methylphenoxy)acetamide
CID 90555944
2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide
CID 71869727
2-chloro-5-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261794

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide (CID 90556018) is 2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide is O=C(NCc1cc(-c2ccccn2)n(C2CCCC2)n1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide?
The InChIKey is LMXGFKHNGGFNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c22-18-9-8-16(27(29)30)12-17(18)21(28)24-13-14-11-20(19-7-3-4-10-23-19)26(25-14)15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6,13H2,(H,24,28).
What are the key properties of 2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide?
2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide has a molecular weight of 425.88 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 90556018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).