N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide

C19H21ClN6O3 — CID 19551545

IUPACN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1c(C)nn(Cc2ccc(Cl)cc2)c1C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C19H21ClN6O3/c1-4-17(25-11-16(9-21-25)26(28)29)19(27)22-18-12(2)23-24(13(18)3)10-14-5-7-15(20)8-6-14/h5-9,11,17H,4,10H2,1-3H3,(H,22,27)
InChIKeyRYXJACSQMCUIBK-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.90
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide

N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19551545) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19551545
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1c(C)nn(Cc2ccc(Cl)cc2)c1C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C19H21ClN6O3/c1-4-17(25-11-16(9-21-25)26(28)29)19(27)22-18-12(2)23-24(13(18)3)10-14-5-7-15(20)8-6-14/h5-9,11,17H,4,10H2,1-3H3,(H,22,27)
InChIKeyRYXJACSQMCUIBK-UHFFFAOYSA-N
XLogP3.90
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.90
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-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19405923
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551684
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551746
methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406849
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 19393588
2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]butanamide
CID 19338080
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19551446
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551695
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551552
1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505087
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19392670
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide (CID 19551545) is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1c(C)nn(Cc2ccc(Cl)cc2)c1C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is RYXJACSQMCUIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-4-17(25-11-16(9-21-25)26(28)29)19(27)22-18-12(2)23-24(13(18)3)10-14-5-7-15(20)8-6-14/h5-9,11,17H,4,10H2,1-3H3,(H,22,27).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 416.87 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19551545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).