3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide

C18H20BrN5O — CID 19282362

IUPAC3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C18H20BrN5O/c1-12-17(13(2)23(3)22-12)9-20-18(25)15-6-4-5-14(7-15)10-24-11-16(19)8-21-24/h4-8,11H,9-10H2,1-3H3,(H,20,25)
InChIKeyOYEAEESWPKBBPV-UHFFFAOYSA-N
MW402.30 g/mol
LogP2.97
Rot. Bonds5

About 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide

3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (PubChem CID 19282362) has the molecular formula C18H20BrN5O and a molecular weight of 402.30 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
PubChem CID19282362
Molecular FormulaC18H20BrN5O
Molecular Weight402.30 g/mol
Exact Mass401.09
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C18H20BrN5O/c1-12-17(13(2)23(3)22-12)9-20-18(25)15-6-4-5-14(7-15)10-24-11-16(19)8-21-24/h4-8,11H,9-10H2,1-3H3,(H,20,25)
InChIKeyOYEAEESWPKBBPV-UHFFFAOYSA-N
XLogP2.97
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
CID 19282558
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330938
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290716
3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282192
3-bromo-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111951027
N-ethyl-3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111950785
3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346457
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]benzamide
CID 19296466
3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340408
3-(2,2,3,3-tetrafluoropropoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282185
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266531
[3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55478627

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (CID 19282362) is 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is Cc1nn(C)c(C)c1CNC(=O)c1cccc(Cn2cc(Br)cn2)c1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is OYEAEESWPKBBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O/c1-12-17(13(2)23(3)22-12)9-20-18(25)15-6-4-5-14(7-15)10-24-11-16(19)8-21-24/h4-8,11H,9-10H2,1-3H3,(H,20,25).
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 402.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19282362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).