N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide

C16H15BrN6O3 — CID 19403924

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)Nc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN6O3/c17-13-3-1-12(2-4-13)9-22-10-14(7-18-22)20-16(24)5-6-21-11-15(8-19-21)23(25)26/h1-4,7-8,10-11H,5-6,9H2,(H,20,24)
InChIKeyLFNVRFDVIVUTHM-UHFFFAOYSA-N
MW419.24 g/mol
LogP2.83
Rot. Bonds7

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19403924) has the molecular formula C16H15BrN6O3 and a molecular weight of 419.24 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19403924
Molecular FormulaC16H15BrN6O3
Molecular Weight419.24 g/mol
Exact Mass418.04
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)Nc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN6O3/c17-13-3-1-12(2-4-13)9-22-10-14(7-18-22)20-16(24)5-6-21-11-15(8-19-21)23(25)26/h1-4,7-8,10-11H,5-6,9H2,(H,20,24)
InChIKeyLFNVRFDVIVUTHM-UHFFFAOYSA-N
XLogP2.83
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 52.83
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]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19403842
3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471227
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19410012
N-(4-acetamidophenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 1259508
3-(4-chloropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19410011
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19567995
3-(4-bromopyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19395555
N-(4,5-dichloro-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 71869130
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-3-methylpyrazol-1-yl)acetamide
CID 19403930
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide (CID 19403924) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide is O=C(CCn1cc([N+](=O)[O-])cn1)Nc1cnn(Cc2ccc(Br)cc2)c1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is LFNVRFDVIVUTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O3/c17-13-3-1-12(2-4-13)9-22-10-14(7-18-22)20-16(24)5-6-21-11-15(8-19-21)23(25)26/h1-4,7-8,10-11H,5-6,9H2,(H,20,24).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 419.24 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19403924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).