2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide

C21H16ClN7O3 — CID 121072857

IUPAC2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C21H16ClN7O3/c1-13-24-19(12-20(25-13)28-10-2-9-23-28)26-14-3-5-15(6-4-14)27-21(30)17-8-7-16(29(31)32)11-18(17)22/h2-12H,1H3,(H,27,30)(H,24,25,26)
InChIKeyFDFQTRXCPGWVHS-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.53
Rot. Bonds6

About 2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide

2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide (PubChem CID 121072857) has the molecular formula C21H16ClN7O3 and a molecular weight of 449.86 g/mol. Its IUPAC name is 2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
PubChem CID121072857
Molecular FormulaC21H16ClN7O3
Molecular Weight449.86 g/mol
Exact Mass449.10
IUPAC Name2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C21H16ClN7O3/c1-13-24-19(12-20(25-13)28-10-2-9-23-28)26-14-3-5-15(6-4-14)27-21(30)17-8-7-16(29(31)32)11-18(17)22/h2-12H,1H3,(H,27,30)(H,24,25,26)
InChIKeyFDFQTRXCPGWVHS-UHFFFAOYSA-N
XLogP4.53
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.53
H-Bond Donors ≤ 52
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

2,4-dichloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072769
2,4-difluoro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072795
2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072850
4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122290401
2-chloro-N-[2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 55818987
1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 121072953
2,2-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072744
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072741
1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072961
2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide
CID 121032316
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide
CID 122311070

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide (CID 121072857) is 2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide is Cc1nc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc(-n2cccn2)n1.
What is the InChIKey of 2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
The InChIKey is FDFQTRXCPGWVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7O3/c1-13-24-19(12-20(25-13)28-10-2-9-23-28)26-14-3-5-15(6-4-14)27-21(30)17-8-7-16(29(31)32)11-18(17)22/h2-12H,1H3,(H,27,30)(H,24,25,26).
What are the key properties of 2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide has a molecular weight of 449.86 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 121072857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).