N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

C16H15BrN6O3 — CID 19266531

IUPACN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2cccc(Cn3cc(Br)cn3)c2)nn1C
InChIInChI=1S/C16H15BrN6O3/c1-10-15(23(25)26)14(20-21(10)2)16(24)19-13-5-3-4-11(6-13)8-22-9-12(17)7-18-22/h3-7,9H,8H2,1-2H3,(H,19,24)
InChIKeyYTRREFANUCYTGB-UHFFFAOYSA-N
MW419.24 g/mol
LogP2.90
Rot. Bonds5

About N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19266531) has the molecular formula C16H15BrN6O3 and a molecular weight of 419.24 g/mol. Its IUPAC name is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID19266531
Molecular FormulaC16H15BrN6O3
Molecular Weight419.24 g/mol
Exact Mass418.04
IUPAC NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2cccc(Cn3cc(Br)cn3)c2)nn1C
InChIInChI=1S/C16H15BrN6O3/c1-10-15(23(25)26)14(20-21(10)2)16(24)19-13-5-3-4-11(6-13)8-22-9-12(17)7-18-22/h3-7,9H,8H2,1-2H3,(H,19,24)
InChIKeyYTRREFANUCYTGB-UHFFFAOYSA-N
XLogP2.90
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 52.90
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-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266510
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263693
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266265
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803339
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274083
N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266540
[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
CID 130338861
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19403915
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282362
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506868
1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19478448
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444797

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 19266531) is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is Cc1c([N+](=O)[O-])c(C(=O)Nc2cccc(Cn3cc(Br)cn3)c2)nn1C.
What is the InChIKey of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is YTRREFANUCYTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O3/c1-10-15(23(25)26)14(20-21(10)2)16(24)19-13-5-3-4-11(6-13)8-22-9-12(17)7-18-22/h3-7,9H,8H2,1-2H3,(H,19,24).
What are the key properties of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 419.24 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19266531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).