N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide

C16H15ClN6O3 — CID 19322693

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCn1ncc(Cl)c1CNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H15ClN6O3/c1-21-15(14(17)7-19-21)8-18-16(24)12-4-2-11(3-5-12)9-22-10-13(6-20-22)23(25)26/h2-7,10H,8-9H2,1H3,(H,18,24)
InChIKeyLUJKBOWCGPLFHA-UHFFFAOYSA-N
MW374.79 g/mol
LogP2.16
Rot. Bonds6

About N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide

N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 19322693) has the molecular formula C16H15ClN6O3 and a molecular weight of 374.79 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID19322693
Molecular FormulaC16H15ClN6O3
Molecular Weight374.79 g/mol
Exact Mass374.09
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCn1ncc(Cl)c1CNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H15ClN6O3/c1-21-15(14(17)7-19-21)8-18-16(24)12-4-2-11(3-5-12)9-22-10-13(6-20-22)23(25)26/h2-7,10H,8-9H2,1H3,(H,18,24)
InChIKeyLUJKBOWCGPLFHA-UHFFFAOYSA-N
XLogP2.16
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(4-methylphenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1017880
N-(1-methylpyrazol-3-yl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19405002
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide
CID 19322650
1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
CID 19396173
N-(2,5-dichlorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1225788
1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea
CID 22305999
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19282420
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]benzamide
CID 19322891
N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1014836
N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19408910
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19322734
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 17023982

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide (CID 19322693) is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide is Cn1ncc(Cl)c1CNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is LUJKBOWCGPLFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3/c1-21-15(14(17)7-19-21)8-18-16(24)12-4-2-11(3-5-12)9-22-10-13(6-20-22)23(25)26/h2-7,10H,8-9H2,1H3,(H,18,24).
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 374.79 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19322693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).