N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

C19H16BrN5O4 — CID 55952742

IUPACN-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(CCNC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H16BrN5O4/c20-13-4-6-14(7-5-13)22-18(26)8-10-21-19(27)17-9-11-24(23-17)15-2-1-3-16(12-15)25(28)29/h1-7,9,11-12H,8,10H2,(H,21,27)(H,22,26)
InChIKeyFLYMRZNDKPSTFQ-UHFFFAOYSA-N
MW458.27 g/mol
LogP3.30
Rot. Bonds7

About N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 55952742) has the molecular formula C19H16BrN5O4 and a molecular weight of 458.27 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID55952742
Molecular FormulaC19H16BrN5O4
Molecular Weight458.27 g/mol
Exact Mass457.04
IUPAC NameN-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(CCNC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H16BrN5O4/c20-13-4-6-14(7-5-13)22-18(26)8-10-21-19(27)17-9-11-24(23-17)15-2-1-3-16(12-15)25(28)29/h1-7,9,11-12H,8,10H2,(H,21,27)(H,22,26)
InChIKeyFLYMRZNDKPSTFQ-UHFFFAOYSA-N
XLogP3.30
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
CID 55773716
N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 46467564
1-(3-nitrophenyl)-N-[3-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 46485583
1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)pyrazole-3-carboxamide
CID 46437483
N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38417021
1-(3-nitrophenyl)-N-(2-piperidin-3-ylethyl)pyrazole-3-carboxamide
CID 119557613
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 75415552
N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38482435
1-(3-nitrophenyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-3-carboxamide
CID 38604575
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38493707

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 55952742) is N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is O=C(CCNC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)Nc1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is FLYMRZNDKPSTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O4/c20-13-4-6-14(7-5-13)22-18(26)8-10-21-19(27)17-9-11-24(23-17)15-2-1-3-16(12-15)25(28)29/h1-7,9,11-12H,8,10H2,(H,21,27)(H,22,26).
What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 458.27 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 55952742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).