N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

C18H19BrN6O3 — CID 19394634

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)CCn3ncc([N+](=O)[O-])c3C)n2)cc1
InChIInChI=1S/C18H19BrN6O3/c1-12-3-5-14(6-4-12)10-23-11-15(19)18(22-23)21-17(26)7-8-24-13(2)16(9-20-24)25(27)28/h3-6,9,11H,7-8,10H2,1-2H3,(H,21,22,26)
InChIKeyYMNZRBHJTCAKTO-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.44
Rot. Bonds7

About N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19394634) has the molecular formula C18H19BrN6O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19394634
Molecular FormulaC18H19BrN6O3
Molecular Weight447.29 g/mol
Exact Mass446.07
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)CCn3ncc([N+](=O)[O-])c3C)n2)cc1
InChIInChI=1S/C18H19BrN6O3/c1-12-3-5-14(6-4-12)10-23-11-15(19)18(22-23)21-17(26)7-8-24-13(2)16(9-20-24)25(27)28/h3-6,9,11H,7-8,10H2,1-2H3,(H,21,22,26)
InChIKeyYMNZRBHJTCAKTO-UHFFFAOYSA-N
XLogP3.44
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.44
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-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19347272
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide
CID 19394618
2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492226
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19567995
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394657
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552103
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568128
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19337548
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394631
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloro-5-methylpyrazol-1-yl)propanamide
CID 19553968
3-(5-methyl-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)propanamide
CID 19568122
3-(5-methyl-4-nitropyrazol-1-yl)-N-(4-phenylphenyl)propanamide
CID 19568070

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (CID 19394634) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is Cc1ccc(Cn2cc(Br)c(NC(=O)CCn3ncc([N+](=O)[O-])c3C)n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is YMNZRBHJTCAKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O3/c1-12-3-5-14(6-4-12)10-23-11-15(19)18(22-23)21-17(26)7-8-24-13(2)16(9-20-24)25(27)28/h3-6,9,11H,7-8,10H2,1-2H3,(H,21,22,26).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 447.29 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19394634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).