N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide

C15H12BrN5O3 — CID 164627198

IUPACN-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccn(Cn2ccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H12BrN5O3/c16-11-1-3-12(4-2-11)17-15(22)14-6-8-20(18-14)10-19-7-5-13(9-19)21(23)24/h1-9H,10H2,(H,17,22)
InChIKeyRJZQVCISCMMFBG-UHFFFAOYSA-N
MW390.20 g/mol
LogP3.11
Rot. Bonds5

About N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide

N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 164627198) has the molecular formula C15H12BrN5O3 and a molecular weight of 390.20 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID164627198
Molecular FormulaC15H12BrN5O3
Molecular Weight390.20 g/mol
Exact Mass389.01
IUPAC NameN-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccn(Cn2ccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H12BrN5O3/c16-11-1-3-12(4-2-11)17-15(22)14-6-8-20(18-14)10-19-7-5-13(9-19)21(23)24/h1-9H,10H2,(H,17,22)
InChIKeyRJZQVCISCMMFBG-UHFFFAOYSA-N
XLogP3.11
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 4775215
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19268913
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271579
1-[(4-bromopyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide
CID 19271719
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(4-bromopyrazol-1-yl)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19271730
1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272375
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19271789
1-methyl-N-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]pyrazole-3-carboxamide
CID 19516097
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19271712
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
CID 19264817

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide (CID 164627198) is N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1ccc(Br)cc1)c1ccn(Cn2ccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is RJZQVCISCMMFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O3/c16-11-1-3-12(4-2-11)17-15(22)14-6-8-20(18-14)10-19-7-5-13(9-19)21(23)24/h1-9H,10H2,(H,17,22).
What are the key properties of N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide?
N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 390.20 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-[(3-nitropyrrol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 164627198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).