4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide

C23H27BrN6O3 — CID 19338974

IUPAC4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide
SMILESCCn1ncc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)c1C(=O)N1CCOCC1
InChIInChI=1S/C23H27BrN6O3/c1-4-29-21(23(32)28-9-11-33-12-10-28)19(13-25-29)26-22(31)18-7-5-17(6-8-18)14-30-16(3)20(24)15(2)27-30/h5-8,13H,4,9-12,14H2,1-3H3,(H,26,31)
InChIKeyRZQRENIHBBSNLY-UHFFFAOYSA-N
MW515.41 g/mol
LogP3.25
Rot. Bonds6

About 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide (PubChem CID 19338974) has the molecular formula C23H27BrN6O3 and a molecular weight of 515.41 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide
PubChem CID19338974
Molecular FormulaC23H27BrN6O3
Molecular Weight515.41 g/mol
Exact Mass514.13
IUPAC Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide
SMILESCCn1ncc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)c1C(=O)N1CCOCC1
InChIInChI=1S/C23H27BrN6O3/c1-4-29-21(23(32)28-9-11-33-12-10-28)19(13-25-29)26-22(31)18-7-5-17(6-8-18)14-30-16(3)20(24)15(2)27-30/h5-8,13H,4,9-12,14H2,1-3H3,(H,26,31)
InChIKeyRZQRENIHBBSNLY-UHFFFAOYSA-N
XLogP3.25
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35323592
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-4-methoxybenzamide
CID 19338897
4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396346
2-chloro-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide
CID 19338846
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
CID 19394333
3,4-diethoxy-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide
CID 19338842
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide
CID 19529797
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19338889
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]propanamide
CID 17022862
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480868
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)furan-2-carboxamide
CID 19454915
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]butanamide
CID 19549676

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide?
The IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide (CID 19338974) is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide is CCn1ncc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)c1C(=O)N1CCOCC1.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide?
The InChIKey is RZQRENIHBBSNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN6O3/c1-4-29-21(23(32)28-9-11-33-12-10-28)19(13-25-29)26-22(31)18-7-5-17(6-8-18)14-30-16(3)20(24)15(2)27-30/h5-8,13H,4,9-12,14H2,1-3H3,(H,26,31).
What are the key properties of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide?
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide has a molecular weight of 515.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 19338974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).