N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide

C19H21BrN6O3 — CID 19458448

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
SMILESCc1nn(Cc2cccc(C(=O)N(C)Cc3c(Br)cnn3C)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H21BrN6O3/c1-12-18(26(28)29)13(2)25(22-12)10-14-6-5-7-15(8-14)19(27)23(3)11-17-16(20)9-21-24(17)4/h5-9H,10-11H2,1-4H3
InChIKeyMXTJPIWPCQKSHU-UHFFFAOYSA-N
MW461.32 g/mol
LogP3.22
Rot. Bonds6

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide (PubChem CID 19458448) has the molecular formula C19H21BrN6O3 and a molecular weight of 461.32 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
PubChem CID19458448
Molecular FormulaC19H21BrN6O3
Molecular Weight461.32 g/mol
Exact Mass460.09
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
SMILESCc1nn(Cc2cccc(C(=O)N(C)Cc3c(Br)cnn3C)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H21BrN6O3/c1-12-18(26(28)29)13(2)25(22-12)10-14-6-5-7-15(8-14)19(27)23(3)11-17-16(20)9-21-24(17)4/h5-9H,10-11H2,1-4H3
InChIKeyMXTJPIWPCQKSHU-UHFFFAOYSA-N
XLogP3.22
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
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-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 19458387
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 17414742
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]benzamide
CID 19296466
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19458602
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458385
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19403915
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide
CID 19458560
4-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341836
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19346553
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 55958656
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
CID 19456365
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide
CID 19294562

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide (CID 19458448) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide is Cc1nn(Cc2cccc(C(=O)N(C)Cc3c(Br)cnn3C)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide?
The InChIKey is MXTJPIWPCQKSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O3/c1-12-18(26(28)29)13(2)25(22-12)10-14-6-5-7-15(8-14)19(27)23(3)11-17-16(20)9-21-24(17)4/h5-9H,10-11H2,1-4H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide has a molecular weight of 461.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 19458448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).